srDFT_SC/new/POUBELLE/C2_avtz/data/data_DFT_avtz
2020-01-27 18:04:38 +01:00

15 lines
793 B
Plaintext

# FCI PBE PBEot
2.00 -75.70984158 -0.0198943099 -0.0240175023 -0.0241287264
2.10 -75.75140643 -0.0186024212 -0.0227955481 -0.0229085343
2.3474 -75.78783547 -0.0160678859 -0.0203701065 -0.0204891767
2.5 -75.78263598 -0.0148890332 -0.0192226168 -0.0193467164
2.7 -75.76007675 -0.0136988540 -0.0180461228 -0.0181788495
3.00 -75.71636246 -0.0125165799 -0.0168557365 -0.0170039482
3.50 -75.66456510 -0.0142499752 -0.0189706173 -0.0191029047
4.00 -75.62231706 -0.0135917195 -0.0184470819 -0.0185993934
5.00 -75.56863931 -0.0111760755 -0.0150209592 -0.0152232362
7.00 -75.56558557 -0.0113244622 -0.0151196418 -0.0153324071
10.0 -75.56499722 -0.0113433755 -0.0151402546 -0.0153543481