update CH2

This commit is contained in:
Pierre-Francois Loos 2019-05-13 15:48:45 +02:00
parent 4df3a4c286
commit 99ec8dfa83
8 changed files with 1144 additions and 16926 deletions

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Data/.DS_Store vendored

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@ -146,31 +146,43 @@ In the present study, we rely on the recently proposed short-range density-funct
& -39.07647(1) & 0.390
& -39.03964(3) & 1.392
& -38.99867(1) & 2.507 \\
exFCI+srLDA & AVDZ &
& & 0.337
& & 1.420
& & 2.586 \\
& AVTZ &
& & 0.359
& & 1.373
& & 2.514 \\
& AVQZ &
& & ?????
& & ?????
& & ????? \\
exFCI+srPBontop & AVDZ &
& & 0.346
& & 1.401
& & 2.511 \\
& AVTZ &
& & 0.375
& & 1.378
& & 2.492 \\
& AVQZ &
& & ?????
& & ?????
& & ????? \\
HBCI & AVQZ & -39.08849(1)
exFCI+LDA & AVDZ & -39.07450(1)
& -39.06213(1) & 0.337
& -39.02233(1) & 1.420
& -38.97946(1) & 2.586 \\
& AVTZ & -39.09099(3)
& -39.07779(2) & 0.359
& -39.04051(1) & 1.374
& -38.99859(1) & 2.514 \\
& AVQZ & -39.09319(1)
& -39.07959(2) & 0.370
& -39.04267(1) & 1.375
& -39.00135(1) & 2.499 \\
exFCI+PBE & AVDZ & -39.07282(1)
& -39.06150(1) & 0.308
& -39.02181(1) & 1.388
& -38.97873(1) & 2.560 \\
& AVTZ & -39.08948(3)
& -39.07639(2) & 0.356
& -39.03911(1) & 1.371
& -38.99724(1) & 2.510 \\
& AVQZ & -39.09247(1)
& -39.07885(2) & 0.371
& -39.04193(1) & 1.375
& -39.00066(1) & 2.498 \\
exFCI+PBEot & AVDZ & -39.06924(1)
& -39.05651(1) & 0.347
& -39.01777(1) & 1.401
& -38.97698(1) & 2.511 \\
& AVTZ & -39.08805(3)
& -39.07430(2) & 0.374
& -39.03742(1) & 1.378
& -38.99652(1) & 2.491 \\
& AVQZ & -39.09189(1)
& -39.07795(2) & 0.379
& -39.04124(1) & 1.378
& -39.00044(1) & 2.489 \\
SHCI & AVQZ & -39.08849(1)
& -39.07404(1) & 0.393
& -39.03711(1) & 1.398
& -38.99603(1) & 2.516 \\

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srDFT.nb

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