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@schneiderfelipe
schneiderfelipe committed Feb 16, 2023
1 parent a874dee commit ab3efdc
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Showing 49 changed files with 4,471 additions and 5,105 deletions.
8 changes: 4 additions & 4 deletions acetate/Gaussian09/wB97XD/6-311++G**/model.k
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@@ -1,5 +1,5 @@
$scheme
AcOH(aq) <=> AcO-(aq) + H+(aq) // pK = 4.756, doi:10.1063/1.1416902
AcOH(aq) <=> AcO-(aq) + H+(aq) // pK = 4.756, DOI:10.1063/1.1416902
$end

$compounds
Expand All @@ -8,9 +8,9 @@ $compounds
AcO-(aq): // acetate in water
logfile=AcO-_0.gau.out
H+(aq):
energy=0.0
// energy=-1112525.6 // J == -265.9 kcal/mol (proton solvation energy used by doi:10.1021/jp810292n)
// energy=-1159895.3 // J == -277.2 kcal/mol (the value that adjusts the pK, *required by our tests*)
// energy=0.0
// energy=-1112525.6 // J == -265.9 kcal/mol (proton solvation energy used by DOI:10.1021/jp810292n)
energy=-1132824.9 // J == -270.8 kcal/mol (the value that adjusts the pK, *required by our tests*)
mult=1
atomnos=[1]
atommasses=[1.008]
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200 changes: 200 additions & 0 deletions acetate/Orca4/model.csv
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4 changes: 2 additions & 2 deletions acetate/Orca4/model.k
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@@ -1,5 +1,5 @@
$scheme
AcOH(aq) <=> AcO-(aq) + H+(aq) // pK = 4.756, doi:10.1063/1.1416902
AcOH(aq) <=> AcO-(aq) + H+(aq) // pK = 4.756, DOI:10.1063/1.1416902
AcOH(g) <=> AcOH(aq)
AcO-(g) <=> AcO-(aq)
$end
Expand All @@ -19,7 +19,7 @@ $compounds
logfile=DLPNO-CCSD(T)/cc-pVTZ/[email protected]
H+(aq):
// energy=0.0
// energy=-1112525.6 // J == -265.9 kcal/mol (proton solvation energy used by doi:10.1021/jp810292n)
// energy=-1112525.6 // J == -265.9 kcal/mol (proton solvation energy used by DOI:10.1021/jp810292n)
energy=-1159895.3 // J == -277.2 kcal/mol (the value that adjusts the pK, *required by our tests*)
mult=1
atomnos=[1]
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10 changes: 10 additions & 0 deletions ammonia/BP86-D4-gCP/6-311G(3df,3pd)/model.k
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// Inversion of ammonia
//
$scheme
NH3 -> NH3‡ -> NH3
$end

$compounds
NH3: NH3.out
NH3‡: NH3‡.out
$end
14 changes: 14 additions & 0 deletions ammonia/BP86-D4-gCP/def2-TZVP/model.k
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// Inversion of ammonia
//
$scheme
NH3 -> NH3‡ -> NH3
$end

$compounds
NH3:
logfile=NH3.out
logfile=NH3-sp.out
NH3‡:
logfile=NH3‡.out
logfile=NH3‡-sp.out
$end
12 changes: 12 additions & 0 deletions ammonia/CCSD(T)/cc-pVTZ/model.k
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// Inversion of ammonia
//
$scheme
NH3 -> NH3‡ -> NH3
$end

$compounds
NH3:
logfile=NH3.out
NH3‡:
logfile=NH3‡.out
$end
14 changes: 14 additions & 0 deletions ammonia/MP2/6-311G(3df,3pd)/model.k
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// Inversion of ammonia
//
$scheme
NH3 -> NH3‡ -> NH3
$end

$compounds
NH3:
logfile=NH3.out
// logfile=NH3-sp.out
NH3‡:
logfile=NH3‡.out
// logfile=NH3‡-sp.out
$end
14 changes: 14 additions & 0 deletions ammonia/MP2/6-311G(d,p)/model.k
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// Inversion of ammonia
//
$scheme
NH3 -> NH3‡ -> NH3
$end

$compounds
NH3:
logfile=NH3.out
// logfile=NH3-sp.out
NH3‡:
logfile=NH3‡.out
// logfile=NH3‡-sp.out
$end
14 changes: 14 additions & 0 deletions ammonia/MP2/def2-TZVP/model.k
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// Inversion of ammonia
//
$scheme
NH3 -> NH3‡ -> NH3
$end

$compounds
NH3:
logfile=NH3.out
// logfile=NH3-sp.out
NH3‡:
logfile=NH3‡.out
// logfile=NH3‡-sp.out
$end
14 changes: 14 additions & 0 deletions ammonia/MP2/def2-TZVPP/model.k
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// Inversion of ammonia
//
$scheme
NH3 -> NH3‡ -> NH3
$end

$compounds
NH3:
logfile=NH3.out
// logfile=NH3-sp.out
NH3‡:
logfile=NH3‡.out
// logfile=NH3‡-sp.out
$end
14 changes: 14 additions & 0 deletions ammonia/MP2/ma-def2-TZVP/model.k
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// Inversion of ammonia
//
$scheme
NH3 -> NH3‡ -> NH3
$end

$compounds
NH3:
logfile=NH3.out
// logfile=NH3-sp.out
NH3‡:
logfile=NH3‡.out
// logfile=NH3‡-sp.out
$end
14 changes: 14 additions & 0 deletions ammonia/MP2/ma-def2-TZVPP/model.k
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// Inversion of ammonia
//
$scheme
NH3 -> NH3‡ -> NH3
$end

$compounds
NH3:
logfile=NH3.out
// logfile=NH3-sp.out
NH3‡:
logfile=NH3‡.out
// logfile=NH3‡-sp.out
$end
10 changes: 10 additions & 0 deletions ammonia/revPBE-D4-gCP/6-311G(3df,3pd)/model.k
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// Inversion of ammonia
//
$scheme
NH3 -> NH3‡ -> NH3
$end

$compounds
NH3: NH3.out
NH3‡: NH3‡.out
$end
10 changes: 10 additions & 0 deletions ammonia/revPBE-D4-gCP/def2-TZVP/model.k
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// Inversion of ammonia
//
$scheme
NH3 -> NH3‡ -> NH3
$end

$compounds
NH3: NH3.out
NH3‡: NH3‡.out
$end
10 changes: 10 additions & 0 deletions ammonia/ωB97X-D4-gCP/def2-TZVP/model.k
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// Inversion of ammonia
//
$scheme
NH3 -> NH3‡ -> NH3
$end

$compounds
NH3: NH3.out
NH3‡: NH3‡.out
$end
12 changes: 12 additions & 0 deletions co2-hydration/model.k
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// Conformations of ethane
//
$scheme
CO2 + H2 -> [OCO·H2]‡ -> CH2O2
$end

$compounds
CO2: data/carbon-dioxide.out
H2: data/dihydrogen.out
[OCO·H2]‡: data/transition-state-carbon-dioxide-dihydrogen.out
CH2O2: data/formic-acid.out
$end
64 changes: 0 additions & 64 deletions curtin-hammett/bromo-cyclohexane-chair/MeO-@MeOH/g98.out
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