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Merge pull request #2086 from ReactionMechanismGenerator/model_chem_documentation
Update model chemistry documentation
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documentation/source/users/arkane/input.rst

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@@ -110,9 +110,9 @@ The table below shows which model chemistries have atomization energy correction
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corrections (BC), and spin orbit corrections (SOC). It also lists which elements are available
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for a given model chemistry.
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Model Chemistry AEC BC SOC Freq Scale Supported Elements
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``'CBS-QB3'`` v v v v (0.990) H, C, N, O, P, S
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``'CBS-QB3-Paraskevas'`` v v v v (0.990) H, C, N, O, P, S
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``'G3'`` v v H, C, N, O, P, S
@@ -143,7 +143,10 @@ Model Chemistry AEC BC SOC Freq Scale Supp
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``'B3LYP/6-31G(d,p)'`` v v v (0.961) H, C, O, S
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``'MRCI+Davidson/aug-cc-pV(T+d)Z'`` v v H, C, N, O, S
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``'wb97x-d/aug-cc-pvtz'`` v v H, C, N, O
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``'wb97x-d3/def2-tzvp'`` v v v v (0.984) H, C, N, O, F, S, Cl, Br
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``'wb97m-v/def2-tzvpd'`` v v v (1.002) H, C, N, O, F, S, Cl, Br
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``'b97d-3/def2-msvp'`` v v v v (1.014) H, C, N, O, F, S, Cl, Br
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================================================ ===== ==== ==== ========== =========================
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Notes:
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