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BAKERJCC96

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RSE42

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Geometries from Baker and Chan J. Comput. Chem. 17 888 (1996),
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Database of radical stabilization energies.
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Geometries from [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].
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Reference radical stabilization energies from [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)] at CCSD(T)/cc-pCVTZ level.
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  • benchmark

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    • 'RSE42' [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].

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    • \(\Rightarrow\) 'RSE42' \(\Leftarrow\) [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].

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  • subset

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    • 'small' <members_description>

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    • 'large' <members_description>

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    • 'RSE30' smaller systems in RSE42

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    • '<subset>' <members_description>

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O24by5

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as reported in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002).
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Database (O24) of interaction energies for small open-shell high-spin bimolecular complexes.
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Geometries taken from https://gitlab.com/piotr.zuchowski/o24x5/-/tree/4ec3cae0546b6ae4f4f2cf28482cd164c8323cc6.
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Reference interaction energies taken from J. Chem. Phys. 154, 134106 (2021) https://doi.org/10.1063/5.0043793.
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Variant without midbonds.
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no | name | subset
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1 | CN - He | DD
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2 | NH - He | DD
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3 | C2H3 - C2H4 | DD
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4 | O2 - H2 | DD
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5 | NH - Ar | DD
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6 | CN - Ar | DD
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7 | O2 - N2 | DD
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8 | H2O - O2(sp) | DD
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9 | O2 - O2 | DD
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No reference energies defined.
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10 | NH - NH | ED
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11 | CH2O - NH2 | ED
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12 | H2O - Na | ED
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13 | H2O - OH | ED
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14 | H2O - O2H | ED
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15 | Li - NH3(gm) | ED
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16 | Li - O2 | MX
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17 | CN - H2 | MX
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18 | Li - NH3(lm) | MX
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19 | H2O - O2(gm) | MX
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20 | Na - Li | MX
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21 | CO2 - O2 | MX
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22 | C2H3 - CO2 | MX
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23 | He* - He* | MX
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24 | HF - CO+ | MX
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  • cp 'on'

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  • subset +- 'DD' dispersion-dominated systems +- 'ED' electrostatically-dominated systems +- 'MX' mixed-interaction systems

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SSI

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Database (Merz) of interaction energies for protein sidechain-sidechain interactions.
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Geometries from Kenneth Merz Group, Univ. of Florida.
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Reference interaction energies from <Reference>.
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Part of the BioFragment Database (BFDb).
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  • cp 'off' || 'on'

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  • rlxd 'off'

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RGC10

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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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  • cp 'off' || 'on'

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  • rlxd 'off'

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  • subset

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    • 'small'

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    • 'large'

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    • 'equilibrium'

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    • 'HeHe' 18-point dissociation curve for helium dimer

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    • 'HeNe' 18-point dissociation curve for helium-neon complex

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    • 'HeAr' 18-point dissociation curve for helium-argon complex

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    • 'HeKr' 18-point dissociation curve for helium-krypton complex

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    • 'NeNe' 18-point dissociation curve for neon dimer

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    • 'NeAr' 18-point dissociation curve for neon-argon complex

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    • 'NeKr' 18-point dissociation curve for neon-krypton complex

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    • 'ArAr' 18-point dissociation curve for argon dimer

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    • 'ArKr' 18-point dissociation curve for argon-krypton complex

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    • 'KrKr' 18-point dissociation curve for krypton dimer

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BBI

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Database (Merz) of protein backbone-backbone interactions.
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Geometries from Kenneth Merz Group, Univ. of Florida.
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Reference interaction energies from Sherrill group, Georgia Tech.
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Part of the BioFragment Database (BFDb).
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  • cp 'off' || 'on'

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  • rlxd 'off'

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NHTBH

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Database (Truhlar) of non-hydrogen-transfer barrier height reactions.
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Geometries and Reaction energies from Truhlar and coworkers at site http://t1.chem.umn.edu/misc/database_group/database_therm_bh/non_H.htm (broken link).

  • cp 'off'

  • rlxd 'off'

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  • subset

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    • 'small'

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    • 'large'

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@@ -180,12 +310,11 @@

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JSCH

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S66

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Database (Hobza) of interaction energies for nucelobase pairs.
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Geometries and reference interaction energies from Jurecka et al. PCCP 8 1985 (2006).
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Corrections implemented from footnote 92 of Burns et al., JCP 134 084107 (2011).
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Database (Hobza) of interaction energies for bimolecular complexes.
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Geometries and reference energies from Rezac et al. JCTC 7 2427 (2011).