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MF Norwegian School of Theology, Religion and Society

Nofima

Nord University

Norwegian Institute of Bioeconomy Research (NIBIO)

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NTNU – Norwegian University of Science and Technology

OsloMet – Oslo Metropolitan University

UiT The Arctic University of Norway

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University of Inland Norway

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University of Stavanger

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Western Norway University of Applied Sciences

Østfold University College

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129,361 to 129,370 of 131,553 Results

AF_sig_rel_err.txt Jul 19, 2018 - Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW Plain Text - 73.9 KB - MD5: 91525af7fc0390e04e55b1426f74ae96 tab delimited text file containing signed relative error over all the vibrational frequencies
AF_unsig_err.txt Jul 19, 2018 - Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW Plain Text - 70.0 KB - MD5: 0465a8687ae3de9576910bdd6e14d713 tab delimited text file containing unsigned error over all the vibrational frequencies
AF_unsig_rel_err.txt Jul 19, 2018 - Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW Plain Text - 69.0 KB - MD5: c4713a15b7347bc0bab65ac1c30f3d82 tab delimited text file containing unsigned relative error over all the vibrational frequencies
all_freq.txt Jul 19, 2018 - Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW Plain Text - 160.9 KB - MD5: c1f2e808f3d105ed21100bc9cb8e8d4d tab delimited text file containing all the vibrational frequencies together and also absolute error
distribution_of_signed_error_plot.pdf Jul 19, 2018 - Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW Adobe PDF - 1.6 MB - MD5: b5328b9d974f9fdba8225a913c6474ae plot showing distribution of signed error over the vibrational frequencies in each molecule
each_mol.txt Jul 19, 2018 - Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW Plain Text - 359.5 KB - MD5: 404ea08114edf61ca4309c6e2e532e5e tab delimited text file containing vibrational frequencies of each molecule
freq_range.txt Jul 19, 2018 - Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW Plain Text - 265.4 KB - MD5: 82eff80411dc38a314d88cca8ce4a3c5 tab delimited text file containing signed error and signed relative error over the three frequencies ranges
frequency_data_for_statistical_analysis.xlsx Jul 19, 2018 - Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW MS Excel Spreadsheet - 2.6 MB - MD5: 13f09d1e0bcba4ffda321572af92d571 excel file containing all the data
sig_err.txt Jul 19, 2018 - Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW Plain Text - 102.4 KB - MD5: 93a6d202a722ad70ba9d350ddb9f3748 tab delimited text file containing signed error for each molecule
sig_rel_err.txt Jul 19, 2018 - Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW Plain Text - 99.2 KB - MD5: be8b835215add83ec19d1c7213cef221 tab delimited text file containing signed relative error for each molecule

AF_sig_rel_err.txt

Jul 19, 2018 - Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW

Plain Text - 73.9 KB -

tab delimited text file containing signed relative error over all the vibrational frequencies

AF_unsig_err.txt

Jul 19, 2018 - Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW

Plain Text - 70.0 KB -

tab delimited text file containing unsigned error over all the vibrational frequencies

AF_unsig_rel_err.txt

Jul 19, 2018 - Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW

Plain Text - 69.0 KB -

tab delimited text file containing unsigned relative error over all the vibrational frequencies