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Part 1: Document Description
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Citation |
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Title: |
Replication Data for: Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions |
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Identification Number: |
doi:10.18710/C9OZWV |
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Distributor: |
DataverseNO |
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Date of Distribution: |
2019-03-27 |
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Version: |
1 |
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Bibliographic Citation: |
Di Remigio, Roberto; Giovannini, Tommaso; Ambrosetti, Marco; Cappelli, Chiara; Frediani, Luca, 2019, "Replication Data for: Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions", https://doi.org/10.18710/C9OZWV, DataverseNO, V1 |
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Citation |
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Title: |
Replication Data for: Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions |
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Identification Number: |
doi:10.18710/C9OZWV |
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Authoring Entity: |
Di Remigio, Roberto (UiT The Arctic University of Norway) |
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Giovannini, Tommaso (NTNU – Norwegian University of Science and Technology) |
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Ambrosetti, Marco (Scuola Normale Superiore) |
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Cappelli, Chiara (Scuola Normale Superiore) |
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Frediani, Luca (UiT The Arctic University of Norway) |
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Producer: |
UiT The Arctic University of Norway |
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Grant Number: |
261873 |
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Grant Number: |
262695 |
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Grant Number: |
NN4654K |
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Grant Number: |
765739 |
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Distributor: |
DataverseNO |
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Distributor: |
UiT The Arctic University of Norway |
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Access Authority: |
Di Remigio, Roberto |
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Depositor: |
Di Remigio, Roberto |
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Date of Deposit: |
2019-03-24 |
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Holdings Information: |
https://doi.org/10.18710/C9OZWV |
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Study Scope |
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Keywords: |
Chemistry, quantum chemistry, quantum/classical polarizable models, two-photon absorption, response theory |
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Abstract: |
This dataset contains raw input and output files for the LSDALTON calculations reported in "Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions". The version of LSDALTON used for this paper uses three input files: - a .dal file with input directives for the quantum mechanical calculation. - a .mol file with the cartesian coordinates of the target molecule in the focuses model. This file also specifies the Gaussian basis set. - a .pcm file with the input directives for the classical environment. The names of the various output files follow from the names of the input files according to these following scheme: <dal_input>_<mol_input>_<pcm_input>_4_2_10.out the <pcm_input> portion is only present for the calculations with the solvent models. The numeric suffix refers to the parallel set up of the calculations. |
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</p>We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the computational modeling of two-photon absorption cross-sections. By virtue of a variational formulation of the quantum/classical polarizable coupling, we are able to exploit an atomic orbital-based quasienergy formalism to derive the additional coupling terms in the response equations. Our formalism can be extended to the calculation of arbitrary order response functions and their residues. The approach has been applied to the challenging problem of one- and two-photon spectra of rhodamine 6G (R6G) in aqueous solution. Solvent effects on one- and two-photon spectra of R6G in aqueous solution have been analyzed by considering three different approaches, from a continuum (QM/PCM) to two QM/MM models (non-polarizable QM/TIP3P and polarizable QM/FQ). Both QM/TIP3P and QM/FQ simulated OPA and TPA spectra show that the inclusion of discrete water solvent molecules is essential to increase the agreement between theory and experiment. QM/FQ has been shown to give the best agreement with experiments.</p> |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Title: |
Roberto Di Remigio et.al. Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions. J. Chem. Theory Comput. 2019, 15, 7, 4056–4068 |
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Identification Number: |
10.1021/acs.jctc.9b00305 |
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Bibliographic Citation: |
Roberto Di Remigio et.al. Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions. J. Chem. Theory Comput. 2019, 15, 7, 4056–4068 |
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Label: |
01_ReadMe_File.txt |
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Text: | |
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Notes: |
text/plain |
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Label: |
CAMB3LYP_pcm.dal |
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Notes: |
application/octet-stream |
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Label: |
Rh6G_frame0_631pGs.mol |
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Notes: |
application/octet-stream |
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Label: |
Rh6G_frame100_631pGs.mol |
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application/octet-stream |
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Label: |
Rh6G_frame10_631pGs.mol |
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application/octet-stream |
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Rh6G_frame16_631pGs.mol |
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application/octet-stream |
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Label: |
Rh6G_frame19_631pGs.mol |
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application/octet-stream |
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Rh6G_frame1_631pGs.mol |
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application/octet-stream |
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Rh6G_frame27_631pGs.mol |
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application/octet-stream |
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Rh6G_frame28_631pGs.mol |
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application/octet-stream |
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Rh6G_frame32_631pGs.mol |
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application/octet-stream |
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Rh6G_frame36_631pGs.mol |
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application/octet-stream |
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Rh6G_frame40_631pGs.mol |
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application/octet-stream |
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Rh6G_frame45_631pGs.mol |
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application/octet-stream |
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Rh6G_frame49_631pGs.mol |
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application/octet-stream |
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Rh6G_frame50_631pGs.mol |
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application/octet-stream |
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Rh6G_frame56_631pGs.mol |
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application/octet-stream |
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Rh6G_frame59_631pGs.mol |
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application/octet-stream |
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Rh6G_frame5_631pGs.mol |
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application/octet-stream |
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Rh6G_frame63_631pGs.mol |
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application/octet-stream |
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Rh6G_frame68_631pGs.mol |
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application/octet-stream |
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Rh6G_frame69_631pGs.mol |
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application/octet-stream |
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Rh6G_frame73_631pGs.mol |
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application/octet-stream |
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Rh6G_frame76_631pGs.mol |
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application/octet-stream |
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Rh6G_frame80_631pGs.mol |
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application/octet-stream |
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Rh6G_frame84_631pGs.mol |
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application/octet-stream |
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Rh6G_frame88_631pGs.mol |
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application/octet-stream |
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Rh6G_frame91_631pGs.mol |
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application/octet-stream |
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Rh6G_frame95_631pGs.mol |
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application/octet-stream |
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Rh6G_frame98_631pGs.mol |
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application/octet-stream |
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Rh6G_frame9_631pGs.mol |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame0_631pGs_frame0_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame100_631pGs_frame100_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame10_631pGs_frame10_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame16_631pGs_frame16_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame18_631pGs_frame18_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame1_631pGs_frame1_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame21_631pGs_frame21_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame22_631pGs_frame22_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame23_631pGs_frame23_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame24_631pGs_frame24_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame25_631pGs_frame25_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame26_631pGs_frame26_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame27_631pGs_frame27_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame32_631pGs_frame32_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame33_631pGs_frame33_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame34_631pGs_frame34_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame35_631pGs_frame35_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame36_631pGs_frame36_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame38_631pGs_frame38_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame3_631pGs_frame3_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame40_631pGs_frame40_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame41_631pGs_frame41_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame43_631pGs_frame43_mmfq_4_2_10.out |
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application/octet-stream |
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application/octet-stream |
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application/octet-stream |
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application/octet-stream |
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application/octet-stream |
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application/octet-stream |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame75_631pGs_frame75_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame80_631pGs_frame80_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame81_631pGs_frame81_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame82_631pGs_frame82_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame83_631pGs_frame83_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame84_631pGs_frame84_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame85_631pGs_frame85_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame86_631pGs_frame86_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame87_631pGs_frame87_mmfq_4_2_10.out |
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CAMB3LYP_pcm_Rh6G_frame88_631pGs_frame88_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame89_631pGs_frame89_mmfq_4_2_10.out |
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application/octet-stream |
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CAMB3LYP_pcm_Rh6G_frame8_631pGs_frame8_mmfq_4_2_10.out |
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application/octet-stream |
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Label: |
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Label: |
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Notes: |
application/octet-stream |
|
Label: |
frame91.xyz |
|
Notes: |
chemical/x-xyz |
|
Label: |
frame92.xyz |
|
Notes: |
chemical/x-xyz |
|
Label: |
frame93.xyz |
|
Notes: |
chemical/x-xyz |
|
Label: |
frame94.xyz |
|
Notes: |
chemical/x-xyz |
|
Label: |
frame95.xyz |
|
Notes: |
chemical/x-xyz |
|
Label: |
frame96.mol |
|
Notes: |
application/octet-stream |
|
Label: |
frame96.pdb |
|
Notes: |
application/vnd.palm |
|
Label: |
frame96.xyz |
|
Notes: |
chemical/x-xyz |
|
Label: |
frame97.xyz |
|
Notes: |
chemical/x-xyz |
|
Label: |
frame98.xyz |
|
Notes: |
chemical/x-xyz |
|
Label: |
frame99.mol |
|
Notes: |
application/octet-stream |
|
Label: |
frame99.xyz |
|
Notes: |
chemical/x-xyz |
|
Label: |
pdb2xyz.py |
|
Notes: |
application/octet-stream |
|
Label: |
xyz2mol.py |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame0_631pGs_frame0_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame100_631pGs_frame100_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame10_631pGs_frame10_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame11_631pGs_frame11_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame12_631pGs_frame12_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame13_631pGs_frame13_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame14_631pGs_frame14_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame15_631pGs_frame15_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame16_631pGs_frame16_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame17_631pGs_frame17_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame18_631pGs_frame18_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame19_631pGs_frame19_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame1_631pGs_frame1_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame20_631pGs_frame20_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame21_631pGs_frame21_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame22_631pGs_frame22_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame23_631pGs_frame23_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame24_631pGs_frame24_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame25_631pGs_frame25_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame26_631pGs_frame26_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame27_631pGs_frame27_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame28_631pGs_frame28_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame29_631pGs_frame29_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame2_631pGs_frame2_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame30_631pGs_frame30_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame31_631pGs_frame31_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame32_631pGs_frame32_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame33_631pGs_frame33_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame34_631pGs_frame34_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame35_631pGs_frame35_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame36_631pGs_frame36_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame37_631pGs_frame37_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame38_631pGs_frame38_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame39_631pGs_frame39_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame3_631pGs_frame3_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame40_631pGs_frame40_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame41_631pGs_frame41_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame42_631pGs_frame42_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame43_631pGs_frame43_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame44_631pGs_frame44_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame45_631pGs_frame45_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame46_631pGs_frame46_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame47_631pGs_frame47_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame48_631pGs_frame48_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame49_631pGs_frame49_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame4_631pGs_frame4_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame50_631pGs_frame50_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame51_631pGs_frame51_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame52_631pGs_frame52_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame53_631pGs_frame53_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame54_631pGs_frame54_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame55_631pGs_frame55_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame56_631pGs_frame56_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame57_631pGs_frame57_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame58_631pGs_frame58_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame59_631pGs_frame59_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame5_631pGs_frame5_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame60_631pGs_frame60_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame61_631pGs_frame61_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame62_631pGs_frame62_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame63_631pGs_frame63_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame64_631pGs_frame64_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame65_631pGs_frame65_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame66_631pGs_frame66_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame67_631pGs_frame67_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame68_631pGs_frame68_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame69_631pGs_frame69_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame6_631pGs_frame6_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame70_631pGs_frame70_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame71_631pGs_frame71_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame72_631pGs_frame72_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame73_631pGs_frame73_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame74_631pGs_frame74_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame75_631pGs_frame75_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame76_631pGs_frame76_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame77_631pGs_frame77_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame78_631pGs_frame78_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame79_631pGs_frame79_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame7_631pGs_frame7_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame80_631pGs_frame80_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame81_631pGs_frame81_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame82_631pGs_frame82_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame83_631pGs_frame83_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame84_631pGs_frame84_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame85_631pGs_frame85_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame86_631pGs_frame86_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame87_631pGs_frame87_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame88_631pGs_frame88_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame89_631pGs_frame89_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame8_631pGs_frame8_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame90_631pGs_frame90_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame91_631pGs_frame91_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame92_631pGs_frame92_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame93_631pGs_frame93_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame94_631pGs_frame94_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame95_631pGs_frame95_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame96_631pGs_frame96_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame97_631pGs_frame97_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame98_631pGs_frame98_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame99_631pGs_frame99_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_pcm_Rh6G_frame9_631pGs_frame9_mmfq_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
frame0_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame100_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame10_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame11_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame12_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame13_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame14_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame15_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame16_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame17_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame18_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame19_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame1_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame20_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame21_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame22_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame23_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame24_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame25_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame26_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame27_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame28_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame29_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame2_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame30_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame31_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame32_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame33_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame34_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame35_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame36_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame37_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame38_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame39_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame3_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame40_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame41_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame42_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame43_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame44_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame45_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame46_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame47_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame48_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame49_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame4_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame50_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame51_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame52_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame53_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame54_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame55_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame56_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame57_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame58_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame59_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame5_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame60_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame61_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame62_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame63_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame64_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame65_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame66_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame67_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame68_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame69_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame6_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame70_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame71_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame72_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame73_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame74_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame75_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame76_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame77_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame78_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame79_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame7_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame80_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame81_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame82_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame83_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame84_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame85_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame86_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame87_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame88_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame89_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame8_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame90_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame91_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame92_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame93_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame94_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame95_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame96_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame97_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame98_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame99_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
frame9_mmfq.pcm |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP.dal |
|
Notes: |
application/octet-stream |
|
Label: |
CAMB3LYP_Rh6G_a_631pGs_4_2_10.out |
|
Notes: |
application/octet-stream |
|
Label: |
Rh6G_a_631pGs.mol |
|
Notes: |
application/octet-stream |