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Plain Text - 4.1 KB -
MD5: 8144efb80b62b3f7a95c58903a4229c8
.txt version of the Mathematica code with the same name |
Jul 19, 2018
Alam, Md Mehboob, 2018, "Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW", https://doi.org/10.18710/2DQK6Z, DataverseNO, V1
The files contains data for reproducing all the results in the article "Benchmarking density functional methods for harmonic vibrational frequencies" (IN REVIEW). The file frequency_data_for_statistical_analysis.xlsx is an excel file containing 11 differently named worksheets. Ea... |
Jul 19, 2018 -
Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW
Plain Text - 2.0 KB -
MD5: 65904c5b951cf85dce5d2c9e2259371b
README file: Contains description of all the files uploaded |
Jul 19, 2018 -
Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW
Plain Text - 75.1 KB -
MD5: 0a60ad20752b2dc4f8832f7a8b21033b
tab delimited text file containing signed error over all the vibrational frequencies |
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 |
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 |
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 |
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 |
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 |
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 |