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This commit is contained in:
Anthony Scemama 2021-07-01 09:08:52 +02:00
parent 947fbf4a06
commit 1f080ced43
4 changed files with 5 additions and 2 deletions
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3
data_AS/benzene_opt.dat
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@ -23,4 +23,5 @@
10485760 -231.5156589406 -0.0469831105 0.0000919400 -0.0466516587 0.0000912914
20971520 -231.5252061140 -0.0406298392 0.0000791195 -0.0403887454 0.0000786500
41943040 -231.5337886859 -0.0346957844 0.0000668061 -0.0345247390 0.0000664767
83886080 -231.5413391315 -0.0297335945 0.0003745391 -0.0296115359 0.0003730016
83886080 -231.5413391318 -0.0256659821 0.0001461668 -0.0294457584 0.0001455696
167772160

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data_AS/cyclopentadiene_opt.dat
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@ -24,3 +24,4 @@
20971520 -193.5126035896 -0.0246344737 0.0000479428 -0.0245465962 0.0000477718
41943040 -193.5183426226 -0.0206049053 0.0000402624 -0.0205451654 0.0000401457
83886080 -193.5232476384 -0.0170993616 0.0000813000 -0.0170594255 0.0000811101
167772160

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data_AS/furan_opt.dat
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@ -24,3 +24,4 @@
20971520 -229.3797442530 -0.0224998381 0.0000423186 -0.0224333245 0.0000421935
41943040 -229.3852109522 -0.0185751065 0.0000362444 -0.0185311719 0.0000361586
83886080 -229.3897820101 -0.0152739899 0.0000641000 -0.0152452221 0.0000639793
167772160

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data_AS/pyrazine_opt.dat
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@ -23,4 +23,4 @@
10485760 -263.5396149054 -0.0466258293 0.0000928467 -0.0463218210 0.0000922413
20971520 -263.5492804371 -0.0399442242 0.0000794827 -0.0397272227 0.0000790509
41943040 -263.5579104196 -0.0338945804 0.0000893000 -0.0337427045 0.0000888999
83886080 -263.5650172028