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finalized the data on top

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This commit is contained in:
Emmanuel Giner 2020-03-24 11:14:00 +01:00
parent ce66753af8
commit e484912a3a
1 changed files with 27 additions and 27 deletions
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54
new/data_on_top/data
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@ -1,29 +1,29 @@
=========================
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 0.97121
O 0.513919 0.41604
------------------------
avtz
O2 1.166676 0.88440
O 0.516070 0.37689
------------------------
avqz
O2 1.167688 0.84136
O 0.516288 0.36249
CAS CAS-extrap CIPSI
avdz
N2 0.587712 0.337529 0.513967
N 0.172320 0.100855 0.127420
-------------------------------------
avtz
N2 0.591622 0.388739 0.461386
N 0.173022 0.114365 0.111726
-------------------------------------
avqz
N2 0.592422 0.423673 0.419336
0.173071 0.124562 0.106121
======================================
======================================
O2
CAS CAS-extrap CIPSI
avdz
O2 1.164428 0.70775731 0.97121
O 0.513919 0.31497205 0.41604
--------------------------------------
avtz
O2 1.166676 0.79715452 0.88440
O 0.516070 0.36905624 0.37689
--------------------------------------
avqz
O2 1.167688 0.861134291 0.84136
O 0.516288 0.398760190 0.36249