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BAKERJCC96

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Geometries from Baker and Chan J. Comput. Chem. 17 888 (1996),
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A24alt

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as reported in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002).
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No reference energies defined.
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Database (Hobza) of interaction energies for bimolecular complexes.
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Geometries from <Reference>.
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Reference interaction energies from Rezac and Hobza, JCTC (in press).
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  • cp 'off'

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  • rlxd 'off'

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  • cp 'off' <erase this comment and after unless on is a valid option> || 'on'

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  • rlxd 'off' <erase this comment and after unless on is valid option> || 'on'

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  • benchmark

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    • '<benchmark_name>' <Reference>.

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    • \(\Rightarrow\) '<default_benchmark_name>' \(\Leftarrow\) <Reference>.

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  • subset

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    • 'small' <members_description>

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    • 'large' <members_description>

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    • '<subset>' <members_description>

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O24by5mb

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O24by5

Database (O24) of interaction energies for small open-shell high-spin bimolecular complexes.
Geometries taken from https://gitlab.com/piotr.zuchowski/o24x5/-/tree/4ec3cae0546b6ae4f4f2cf28482cd164c8323cc6.
Reference interaction energies taken from J. Chem. Phys. 154, 134106 (2021) https://doi.org/10.1063/5.0043793.
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Variant with ghosted hydrogen as midbonds in the COM.
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Variant without midbonds.

no | name | subset
@@ -181,11 +192,12 @@

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RGC10

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S22by5

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Database (Sherrill) of interaction energies for dissociation curves of rare-gas biatomic complexes.
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Geometries and reference interaction energies from Tang et al. JCP 118 4976 (2003).
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Database (Hobza) of interaction energies for dissociation curves of bimolecular complexes.
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Geometries and reference interaction energies from Grafova et al. JCTC 6 2365 (2010).
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Note that the S22by5-N-1.0 members are essentially the same geometries as S22-N (there’s trivial round-off error) but the reference interaction energies for S22by5 are of lower quality than those of S22.