srDFT_SC/new/data_on_top/data
2020-03-24 11:14:00 +01:00

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N2
CAS CAS-extrap CIPSI
avdz
N2 0.587712 0.337529 0.513967
N 0.172320 0.100855 0.127420
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avtz
N2 0.591622 0.388739 0.461386
N 0.173022 0.114365 0.111726
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avqz
N2 0.592422 0.423673 0.419336
0.173071 0.124562 0.106121
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O2
CAS CAS-extrap CIPSI
avdz
O2 1.164428 0.70775731 0.97121
O 0.513919 0.31497205 0.41604
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avtz
O2 1.166676 0.79715452 0.88440
O 0.516070 0.36905624 0.37689
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avqz
O2 1.167688 0.861134291 0.84136
O 0.516288 0.398760190 0.36249