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106,181 to 106,190 of 106,929 Results
AF_sig_err.txt
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
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
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
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
unsig_err.txt
Jul 19, 2018 - Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW
Plain Text - 97.4 KB - MD5: 4b6d8766747b52f62f76d663226a2c5d
tab delimited text file containing unsigned error for each molecule
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