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added other data for O2/N2

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This commit is contained in:
Emmanuel Giner 2020-03-23 12:19:50 +01:00
parent 2dbafa45c0
commit a2f517df5e
2 changed files with 29 additions and 4 deletions
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4
new/data_on_top/N2
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@ -1,4 +0,0 @@
CAS CIPSI
avdz 0.587712 0.513967
avtz 0.591622 0.461386
avqz 0.592422 0.419336

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new/data_on_top/data Normal file
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=========================
N2
CAS CIPSI
avdz
N2 0.587712 0.513967
N 0.172320 0.127420
------------------------
avtz
N2 0.591622 0.461386
N 0.173022 0.111726
------------------------
avqz
N2 0.592422 0.419336
0.173071 0.106121
=========================
=========================
O2
CAS CIPSI
avdz
O2 1.164428
O 0.513919 0.41604
------------------------
avtz
O2 1.166676
O 0.516070 0.37689
------------------------
avqz
O2 1.167688
O 0.516288 0.36249