srDFT_Ex/Data/data_formaldehyde/AVTZ/data_AVTZ_Si
2018-12-14 00:17:10 +01:00

10 lines
560 B
Plaintext

# state LDA_HF LDA_PSI PBE_HF PBE_PSI
1 -0.0966135810 -0.0946762910 -0.1000431611 -0.0983540978
2 -0.0961377975 -0.0946497913 -0.0994436430 -0.0981339150
3 -0.0984480461 -0.0937322874 -0.0979548206 -0.0957404918
4 -0.0982504998 -0.0934820081 -0.0978245943 -0.0955591832
5 -0.1012965586 -0.0949225602 -0.0992479295 -0.0957435300
6 -0.1018824952 -0.0941319260 -0.0993953710 -0.0953790066
7 -0.0958233835 -0.0944827237 -0.0991990327 -0.0980022589
8 -0.0961338354 -0.0945274215 -0.1004600810 -0.0990331389