File:Errors per electron of the predicted total energies.png
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Captions
Captions
Error per electron when predicting total energies of first-row atoms.
Summary[edit]
| Description |
English: The exact values are from (D.P. O'neill and P.M.W. Gill, 2005). The mean-absolute-error (MAE) are shown in the inset. The difference between the predicted total energy and the exact total energy is first computed, and then divided by the number of electrons to obtain the "error per electron".
/// /// Raw Data /// Total energies in Hatrees: Atom Exact Chachiyo B3LYP PBE TPSS H -0.5000 -0.5032 -0.5024 -0.4999 -0.4942 He -2.9037 -2.9088 -2.9151 -2.8928 -2.9095 Li -7.4781 -7.4857 -7.4922 -7.4612 -7.4886 Be -14.6674 -14.6589 -14.6726 -14.6290 -14.6712 B -24.6539 -24.6475 -24.6649 -24.6112 -24.6687 C -37.8450 -37.8397 -37.8608 -37.7975 -37.8661 N -54.5892 -54.5823 -54.6057 -54.5342 -54.6149 O -75.0673 -75.0660 -75.0990 -75.0129 -75.1081 F -99.7339 -99.7318 -99.7736 -99.6731 -99.7773 Ne -128.9376 -128.9277 -128.9771 -128.8623 -128.9773 Exact ref: D.P. O’neill and P.M.W. Gill, "Benchmark correlation energies for small molecules", Mol. Phys. 103 (2005) 763–766, https://doi.org/10.1080/00268970512331339323. ERKALE Input file: System correlation/ne.xyz Method gga_x_chachiyo+gga_c_chachiyo #Method hyb_gga_xc_b3lyp #Method gga_x_pbe-gga_c_pbe #Method mgga_x_tpss-mgga_c_tpss Basis aug-cc-pVQZ Multiplicity 1 Charge 0 Direct True UseLM True B3LYP: P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) https://doi.org/10.1021/j100096a001 PBE: J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) https://doi.org/10.1103/PhysRevLett.77.3865 TPSS: J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003) https://doi.org/10.1103/PhysRevLett.91.146401 Chachiyo: T. Chachiyo, H. Chachiyo, Computational and Theoretical Chemistry 1172, 112669. https://doi.org/10.1016/j.comptc.2019.112669 |
| Date | |
| Source | Own work |
| Author | Teepanis |
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