seniority/H8_cc-pvdz/pes_orbital_energy_5.dat

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2022-01-28 20:46:59 +01:00
1.0 0.23242
1.1 0.22544
1.2 0.21101
1.3 0.19003
1.4 0.16457
1.5 0.13703
1.6 0.10948
1.7 0.08330
1.75 0.07095
1.8 0.05917
1.85 0.04797
1.9 0.03735
1.95 0.02732
2.0 0.01786
2.05 0.00894
2.1 0.00054
2.15 -0.00737
2.2 -0.01480
2.25 -0.02180
2.3 -0.02838
2.4 -0.04040
2.5 -0.05106
2.6 -0.06053
2.7 -0.06895
2.8 -0.07646
2.9 -0.08316
3.0 -0.08915
3.1 -0.09451
3.2 -0.09931
3.3 -0.10362
3.4 -0.10748
3.5 -0.11096
3.6 -0.11409
3.7 -0.11692
3.8 -0.11947
3.9 -0.12180
4.0 -0.12391
4.1 -0.12584
4.2 -0.12761
4.3 -0.12924
4.4 -0.13075
4.5 -0.13215
4.6 -0.13346
4.7 -0.13469
4.8 -0.13585
4.9 -0.13694
5.0 -0.13798
5.1 -0.13897
5.2 -0.13992
5.3 -0.14083
5.4 -0.14171
5.5 -0.14256
5.6 -0.14337
5.7 -0.14417
5.8 -0.14494
5.9 -0.14569
6.0 -0.14642
6.1 -0.14713
6.2 -0.14782
6.3 -0.14850
6.4 -0.14917
6.5 -0.14982
6.6 -0.15045
6.7 -0.15108
6.8 -0.15169
6.9 -0.15230
7.0 -0.15289
7.5 -0.15573
8.0 -0.15841
8.5 -0.16096
9.0 -0.16342
9.5 -0.16578
10.0 -0.16804