update CH2
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Data/FigH2O.pdf
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@ -146,31 +146,43 @@ In the present study, we rely on the recently proposed short-range density-funct
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& -39.07647(1) & 0.390
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& -39.03964(3) & 1.392
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& -38.99867(1) & 2.507 \\
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exFCI+srLDA & AVDZ &
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& & 0.337
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& & 1.420
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& & 2.586 \\
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& AVTZ &
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& & 0.359
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& & 1.373
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& & 2.514 \\
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& AVQZ &
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& & ?????
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& & ?????
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& & ????? \\
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exFCI+srPBontop & AVDZ &
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& & 0.346
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& & 1.401
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& & 2.511 \\
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& AVTZ &
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& & 0.375
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& & 1.378
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& & 2.492 \\
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& AVQZ &
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& & ?????
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& & ?????
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& & ????? \\
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HBCI & AVQZ & -39.08849(1)
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exFCI+LDA & AVDZ & -39.07450(1)
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& -39.06213(1) & 0.337
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& -39.02233(1) & 1.420
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& -38.97946(1) & 2.586 \\
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& AVTZ & -39.09099(3)
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& -39.07779(2) & 0.359
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& -39.04051(1) & 1.374
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& -38.99859(1) & 2.514 \\
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& AVQZ & -39.09319(1)
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& -39.07959(2) & 0.370
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& -39.04267(1) & 1.375
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& -39.00135(1) & 2.499 \\
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exFCI+PBE & AVDZ & -39.07282(1)
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& -39.06150(1) & 0.308
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& -39.02181(1) & 1.388
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& -38.97873(1) & 2.560 \\
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& AVTZ & -39.08948(3)
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& -39.07639(2) & 0.356
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& -39.03911(1) & 1.371
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& -38.99724(1) & 2.510 \\
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& AVQZ & -39.09247(1)
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& -39.07885(2) & 0.371
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& -39.04193(1) & 1.375
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& -39.00066(1) & 2.498 \\
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exFCI+PBEot & AVDZ & -39.06924(1)
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& -39.05651(1) & 0.347
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& -39.01777(1) & 1.401
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& -38.97698(1) & 2.511 \\
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& AVTZ & -39.08805(3)
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& -39.07430(2) & 0.374
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& -39.03742(1) & 1.378
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& -38.99652(1) & 2.491 \\
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& AVQZ & -39.09189(1)
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& -39.07795(2) & 0.379
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& -39.04124(1) & 1.378
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& -39.00044(1) & 2.489 \\
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SHCI & AVQZ & -39.08849(1)
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& -39.07404(1) & 0.393
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& -39.03711(1) & 1.398
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& -38.99603(1) & 2.516 \\
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srDFT.xlsx
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srDFT.xlsx
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