-
-

A24alt

+
+

BAKERJCC96

-
Database (Hobza) of interaction energies for bimolecular complexes.
+
Geometries from Baker and Chan J. Comput. Chem. 17 888 (1996),
+
+
as reported in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002).
+
+
No reference energies defined.
+
+
    +

  • cp 'off'

    • +

  • rlxd 'off'

    • +
+
+
+
+

BENCH12

+
+
Database of <description of members and reference energy type>.
Geometries from <Reference>.
-
Reference interaction energies from Rezac and Hobza, JCTC (in press).
+
Reference interaction energies from <Reference>.
-
-

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.
-
Variant without midbonds.
-

-
no | name | subset
+
+

HBC6

-
1 | CN - He | DD
-
2 | NH - He | DD
-
3 | C2H3 - C2H4 | DD
-
4 | O2 - H2 | DD
-
5 | NH - Ar | DD
-
6 | CN - Ar | DD
-
7 | O2 - N2 | DD
-
8 | H2O - O2(sp) | DD
-
9 | O2 - O2 | DD
+
Database (Sherrill) of interaction energies for dissociation curves of doubly hydrogen-bonded bimolecular complexes.
+
Geometries from and original reference interaction energies from Thanthiriwatte et al. JCTC 7 88 (2011).
+
Revised reference interaction energies from Marshall et al. JCP 135 194102 (2011).
-
10 | NH - NH | ED
-
11 | CH2O - NH2 | ED
-
12 | H2O - Na | ED
-
13 | H2O - OH | ED
-
14 | H2O - O2H | ED
-
15 | Li - NH3(gm) | ED
-
16 | Li - O2 | MX
-
17 | CN - H2 | MX
-
18 | Li - NH3(lm) | MX
-
19 | H2O - O2(gm) | MX
-
20 | Na - Li | MX
-
21 | CO2 - O2 | MX
-
22 | C2H3 - CO2 | MX
-
23 | He* - He* | MX
-
24 | HF - CO+ | MX
+
    +

  • cp 'off' || 'on'

    • +

  • rlxd 'off' || 'on'

    • +

  • benchmark

    +
      +

    • 'HBC60' Thanthiriwatte et al. JCTC 7 88 (2011).

      • +

    • \(\Rightarrow\) 'HBC6A' \(\Leftarrow\) Marshall et al. JCP 135 194102 (2011).

      • +

    • 'HBC6ARLX' Sherrill group, unpublished.

      • +
    +
    • +

  • subset

    +
      +

    • 'small'

      • +

    • 'large'

      • +

    • 'equilibrium' equilibrium points for the six systems

      • +

    • 'FaOOFaOO' dissociation curve for formic acid dimer

      • +

    • 'FaONFaON' dissociation curve for formamide dimer

      • +

    • 'FaNNFaNN' dissociation curve for formamidine dimer

      • +

    • 'FaOOFaON' dissociation curve for formic acid- formamide complex

      • +

    • 'FaONFaNN' dissociation curve for formamide- formamidine complex

      • +

    • 'FaOOFaNN' dissociation curve for formic acid- formamidine complex

      • +
    +
    • +
+
+
+
+

SSI

+
+
Database (Merz) of interaction energies for protein sidechain-sidechain interactions.
+
Geometries from Kenneth Merz Group, Univ. of Florida.
+
Reference interaction energies from <Reference>.
+
Part of the BioFragment Database (BFDb).
    -

  • cp 'on'

    • -

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

    • +

  • cp 'off' || 'on'

    • +

  • rlxd 'off'

-
-

S22by5

+
+

NBC10

-
Database (Hobza) of interaction energies for dissociation curves of bimolecular complexes.
-
Geometries and reference interaction energies from Grafova et al. JCTC 6 2365 (2010).
-
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.
+
Database (Sherrill) of interaction energies for dissociation curves of dispersion-bound bimolecular complexes.
+
Geometries and Reference interaction energies from the following articles:
+
+
Benzene Dimers from Sherrill et al. JPCA 113 10146 (2009).
+
Benzene-Hydrogen Sulfide from Sherrill et al. JPCA 113 10146 (2009).
+
Benzene-Methane from Sherrill et al. JPCA 113 10146 (2009).
+
Methane Dimer from Takatani et al. PCCP 9 6106 (2007).
+
Pyridine Dimers from Hohenstein et al. JPCA 113 878 (2009).
+
Collection into NBC10 from Burns et al. JCP 134 084107 (2011).
+
Revised reference interaction energies (NBC10A) from Marshall et al. JCP 135 194102 (2011).
+

  • cp 'off' || 'on'

  • rlxd 'off'

    • +

  • benchmark

    +
      +

    • 'NBC100' Burns et al. JCP 134 084107 (2011).

      • +

    • \(\Rightarrow\) 'NBC10A' \(\Leftarrow\) Marshall et al. JCP 135 194102 (2011).

      • +
    +

  • subset

    • 'small'

    • 'large'

    • 'equilibrium'

      • -

    • 'mol1' five-point (0.9, 1.0, 1.2, 1.5, 2.0) \(\times R_{eq}\) dissociation curve for molecule 1

      • -

    • …

      • -

    • 'mol22' five-point (0.9, 1.0, 1.2, 1.5, 2.0) \(\times R_{eq}\) dissociation curve for molecule 22

      • +

    • 'BzBz_S' dissociation curve for benzene dimer, sandwich

      • +

    • 'BzBz_T' dissociation curve for benzene dimer, t-shaped

      • +

    • 'BzBz_PD34' dissociation curve for benzene dimer, parallel displaced by 3.4A

      • +

    • 'BzH2S' dissociation curve for benzene-H2S

      • +

    • 'BzMe' dissociation curve for benzene-methane

      • +

    • 'MeMe' dissociation curve for methane dimer

      • +

    • 'PyPy_S2' dissociation curve for pyridine dimer, sandwich

      • +

    • 'PyPy_T3' dissociation curve for pyridine dimer, t-shaped

      • +

    • 'BzBz_PD32' dissociation curve for benzene dimer, parallel displaced by 3.2A

      • +

    • 'BzBz_PD36' dissociation curve for benzene dimer, parallel displaced by 3.6A

-
-

RSE42

+
+

ACENES

-
Database of radical stabilization energies.
-
Geometries from [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].
-
Reference radical stabilization energies from [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)] at CCSD(T)/cc-pCVTZ level.
+
Database of Ed and Rob’s favorite linear acene dimers.
+
Geometries from nowhere special, and reference energies undefined.
    +

  • cp 'off' || 'on'

    • +

  • rlxd 'off'

    • +

  • subset

    +
      +

    • 'small'

      • +

    • 'large'

      • +

    • 'FIRST3' benzene, napthalene, and anthracene dimers

      • +

    • 'FIRST5' benzene - pentacene dimers

      • +

    • 'FIRST10' benzene - decacene dimers

      • +
    +
    • +
+
+
+
+

A24alt

+
+
Database (Hobza) of interaction energies for bimolecular complexes.
+
Geometries from <Reference>.
+
Reference interaction energies from Rezac and Hobza, JCTC (in press).
+
+
    +

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

    • +

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

  • benchmark

      -

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

      • -

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

      • +

    • '<benchmark_name>' <Reference>.

      • +

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

  • subset

    • 'small' <members_description>

    • 'large' <members_description>

      • -

    • 'RSE30' smaller systems in RSE42

    • '<subset>' <members_description>

    • @@ -264,74 +331,87 @@

    -
    -

    HTBH

    +
    +

    NCB31

    -
    Database (Truhlar) of hydrogen-transfer barrier height reactions.
    -
    Geometries from Truhlar and coworkers at site http://t1.chem.umn.edu/misc/database_group/database_therm_bh/raw_geom.cgi (broken link).
    -
    Reference energies from Zhao et al. JPCA, 109 2012-2018 (2005) doi: 10.1021/jp045141s [in supporting information].
    +
    Database (Truhlar) of several classes of noncovalent interactions.
    +
    Geometries from Truhlar and coworkers at site http://comp.chem.umn.edu/database_noncov/noncovalent.htm
    +
    Reference energies from Truhlar and coworkers at site http://comp.chem.umn.edu/database_noncov/noncovalent.htm
    +
    First comprehensive citation JPCA 109 5656 (2005).
      -

    • cp 'off'

      • -

    • rlxd 'off'

      • +

    • cp 'off' || 'on'

      • +

    • rlxd 'off' || 'on'

      • +

    • benchmark

      +
        +

      • '<benchmark_name>' <Reference>.

        • +

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

        • +
      +

    • subset

        -

      • 'small'

        • -

      • 'large'

        • +

      • 'small' 3: HF-HF, He-Ne, HCCH-HCCH

        • +

      • 'large' 1: BzBz_PD

        • +

      • 'HB6' hydrogen-bonded

        • +

      • 'CT7' charge-transfer

        • +

      • 'DI6' dipole-interacting

        • +

      • 'WI7' weakly interacting

        • +

      • 'PPS5' pi-pi stacking

    -
    -

    BAKERJCC93

    +
    +

    S66

    -
    Database of molecules that are challenging to optimize.
    -
    Geometries from Baker J. Comput. Chem. 14 1085 (1993), as reported -in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002), with a few -further corrections.
    -
    No reference energies defined.
    +
    Database (Hobza) of interaction energies for bimolecular complexes.
    +
    Geometries and reference energies from Rezac et al. JCTC 7 2427 (2011).
      -

    • cp 'off'

      • +

    • cp 'off' || 'on'

    • rlxd 'off'

    • subset

      • 'small'

      • 'large'

        • +

      • 'HB' hydrogen-bonded systems

        • +

      • 'MX' mixed-influence systems

        • +

      • 'DD' dispersion-dominated systems

    -
    -

    BENCH12

    +
    +

    BASIC

    -
    Database of <description of members and reference energy type>.
    -
    Geometries from <Reference>.
    -
    Reference interaction energies from <Reference>.
    +
    Database of simple molecules, mostly for testing.
    +
    Geometries from nowhere special, and no reference energies defined.
      -

    • benchmark

      -
        -

      • '<benchmark_name>' <Reference>.

        • -

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

        • +

      • cp 'off'

        • +

      • rlxd 'off'

        • +

      • subset ['h2o', 'nh3', 'ch4']

      -
      • +
    +
    +
    +

    BAKERJCC93

    +
    +
    Database of molecules that are challenging to optimize.
    +
    Geometries from Baker J. Comput. Chem. 14 1085 (1993), as reported +in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002), with a few +further corrections.
    +
    No reference energies defined.
    +
    +
      +

    • cp 'off'

      • +

    • rlxd 'off'

    • subset

      • 'small'

      • 'large'

        • -

      • 'alkenes'

        • -

      • 'alkanes'

        • -

      • 'acenes'

        • -

      • 'thiophenes'

        • -

      • 'h2o_size'

        • -

      • 'h2o_shape'

        • -

      • 'atoms'

        • -

      • 'S22_HB'

        • -

      • 'S22_MX'

        • -

      • 'S22_DD'

    @@ -384,31 +464,6 @@

    -
    -

    CORE

    -
    -
    Database of Pulay corannulene structures. Subsumed into CFLOW.
    -
    -
      -

    • cp 'off' || 'on'

      • -

    • rlxd 'off'

      • -
    -
    -
    -
    -

    BBI

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

    • cp 'off' || 'on'

      • -

    • rlxd 'off'

      • -
    -
    -

    RGC10

    @@ -438,6 +493,128 @@

    +
    +

    S22by5

    +
    +
    Database (Hobza) of interaction energies for dissociation curves of bimolecular complexes.
    +
    Geometries and reference interaction energies from Grafova et al. JCTC 6 2365 (2010).
    +
    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.
    +
    +
      +

    • cp 'off' || 'on'

      • +

    • rlxd 'off'

      • +

    • subset

      +
        +

      • 'small'

        • +

      • 'large'

        • +

      • 'equilibrium'

        • +

      • 'mol1' five-point (0.9, 1.0, 1.2, 1.5, 2.0) \(\times R_{eq}\) dissociation curve for molecule 1

        • +

      • …

        • +

      • 'mol22' five-point (0.9, 1.0, 1.2, 1.5, 2.0) \(\times R_{eq}\) dissociation curve for molecule 22

        • +
      +
      • +
    +
    +
    +
    +

    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.
    +
    Variant without midbonds.
    +

    +
    no | name | subset
    +
    +
    1 | CN - He | DD
    +
    2 | NH - He | DD
    +
    3 | C2H3 - C2H4 | DD
    +
    4 | O2 - H2 | DD
    +
    5 | NH - Ar | DD
    +
    6 | CN - Ar | DD
    +
    7 | O2 - N2 | DD
    +
    8 | H2O - O2(sp) | DD
    +
    9 | O2 - O2 | DD
    +
    +
    10 | NH - NH | ED
    +
    11 | CH2O - NH2 | ED
    +
    12 | H2O - Na | ED
    +
    13 | H2O - OH | ED
    +
    14 | H2O - O2H | ED
    +
    15 | Li - NH3(gm) | ED
    +
    16 | Li - O2 | MX
    +
    17 | CN - H2 | MX
    +
    18 | Li - NH3(lm) | MX
    +
    19 | H2O - O2(gm) | MX
    +
    20 | Na - Li | MX
    +
    21 | CO2 - O2 | MX
    +
    22 | C2H3 - CO2 | MX
    +
    23 | He* - He* | MX
    +
    24 | HF - CO+ | MX
    +
    +
      +

    • cp 'on'

      • +

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

      • +
    +
    +
    +
    +

    NHTBH

    +
    +
    Database (Truhlar) of non-hydrogen-transfer barrier height reactions.
    +
    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'

      • +

    • subset

      +
        +

      • 'small'

        • +

      • 'large'

        • +
      +
      • +
    +
    +
    +
    +

    RSE42

    +
    +
    Database of radical stabilization energies.
    +
    Geometries from [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].
    +
    Reference radical stabilization energies from [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)] at CCSD(T)/cc-pCVTZ level.
    +
    +
      +

    • benchmark

      +
        +

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

        • +

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

        • +
      +
      • +

    • subset

      +
        +

      • 'small' <members_description>

        • +

      • 'large' <members_description>

        • +

      • 'RSE30' smaller systems in RSE42

        • +

      • '<subset>' <members_description>

        • +
      +
      • +
    +
    +
    +
    +

    CORE

    +
    +
    Database of Pulay corannulene structures. Subsumed into CFLOW.
    +
    +
      +

    • cp 'off' || 'on'

      • +

    • rlxd 'off'

      • +
    +
    +

    A24

    @@ -464,21 +641,17 @@

    -
    -

    NHTBH

    +
    +

    BBI

    -
    Database (Truhlar) of non-hydrogen-transfer barrier height reactions.
    -
    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).
    +
    Database (Merz) of protein backbone-backbone interactions.
    +
    Geometries from Kenneth Merz Group, Univ. of Florida.
    +
    Reference interaction energies from Sherrill group, Georgia Tech.
    +
    Part of the BioFragment Database (BFDb).
      -

    • cp 'off'

      • +

    • cp 'off' || 'on'

    • rlxd 'off'

      • -

    • subset

      -
        -

      • 'small'

        • -

      • 'large'

        • -
      -
    @@ -514,158 +687,20 @@

    -
    -

    HBC6

    -
    -
    Database (Sherrill) of interaction energies for dissociation curves of doubly hydrogen-bonded bimolecular complexes.
    -
    Geometries from and original reference interaction energies from Thanthiriwatte et al. JCTC 7 88 (2011).
    -
    Revised reference interaction energies from Marshall et al. JCP 135 194102 (2011).
    -
    -
      -

    • cp 'off' || 'on'

      • -

    • rlxd 'off' || 'on'

      • -

    • benchmark

      -
        -

      • 'HBC60' Thanthiriwatte et al. JCTC 7 88 (2011).

        • -

      • \(\Rightarrow\) 'HBC6A' \(\Leftarrow\) Marshall et al. JCP 135 194102 (2011).

        • -

      • 'HBC6ARLX' Sherrill group, unpublished.

        • -
      -
      • -

    • subset

      -
        -

      • 'small'

        • -

      • 'large'

        • -

      • 'equilibrium' equilibrium points for the six systems

        • -

      • 'FaOOFaOO' dissociation curve for formic acid dimer

        • -

      • 'FaONFaON' dissociation curve for formamide dimer

        • -

      • 'FaNNFaNN' dissociation curve for formamidine dimer

        • -

      • 'FaOOFaON' dissociation curve for formic acid- formamide complex

        • -

      • 'FaONFaNN' dissociation curve for formamide- formamidine complex

        • -

      • 'FaOOFaNN' dissociation curve for formic acid- formamidine complex

        • -
      -
      • -
    -
    -
    -
    -

    S66

    -
    -
    Database (Hobza) of interaction energies for bimolecular complexes.
    -
    Geometries and reference energies from Rezac et al. JCTC 7 2427 (2011).
    -
    -
      -

    • cp 'off' || 'on'

      • -

    • rlxd 'off'

      • -

    • subset

      -
        -

      • 'small'

        • -

      • 'large'

        • -

      • 'HB' hydrogen-bonded systems

        • -

      • 'MX' mixed-influence systems

        • -

      • 'DD' dispersion-dominated systems

        • -
      -
      • -
    -
    -
    -
    -

    ACENES

    -
    -
    Database of Ed and Rob’s favorite linear acene dimers.
    -
    Geometries from nowhere special, and reference energies undefined.
    -
    -
      -

    • cp 'off' || 'on'

      • -

    • rlxd 'off'

      • -

    • subset

      -
        -

      • 'small'

        • -

      • 'large'

        • -

      • 'FIRST3' benzene, napthalene, and anthracene dimers

        • -

      • 'FIRST5' benzene - pentacene dimers

        • -

      • 'FIRST10' benzene - decacene dimers

        • -
      -
      • -
    -
    -
    -
    -

    NBC10

    -
    -
    Database (Sherrill) of interaction energies for dissociation curves of dispersion-bound bimolecular complexes.
    -
    Geometries and Reference interaction energies from the following articles:
    -
    -
    Benzene Dimers from Sherrill et al. JPCA 113 10146 (2009).
    -
    Benzene-Hydrogen Sulfide from Sherrill et al. JPCA 113 10146 (2009).
    -
    Benzene-Methane from Sherrill et al. JPCA 113 10146 (2009).
    -
    Methane Dimer from Takatani et al. PCCP 9 6106 (2007).
    -
    Pyridine Dimers from Hohenstein et al. JPCA 113 878 (2009).
    -
    Collection into NBC10 from Burns et al. JCP 134 084107 (2011).
    -
    Revised reference interaction energies (NBC10A) from Marshall et al. JCP 135 194102 (2011).
    -
    -
    -
      -

    • cp 'off' || 'on'

      • -

    • rlxd 'off'

      • -

    • benchmark

      -
        -

      • 'NBC100' Burns et al. JCP 134 084107 (2011).

        • -

      • \(\Rightarrow\) 'NBC10A' \(\Leftarrow\) Marshall et al. JCP 135 194102 (2011).

        • -
      -
      • -

    • subset

      -
        -

      • 'small'

        • -

      • 'large'

        • -

      • 'equilibrium'

        • -

      • 'BzBz_S' dissociation curve for benzene dimer, sandwich

        • -

      • 'BzBz_T' dissociation curve for benzene dimer, t-shaped

        • -

      • 'BzBz_PD34' dissociation curve for benzene dimer, parallel displaced by 3.4A

        • -

      • 'BzH2S' dissociation curve for benzene-H2S

        • -

      • 'BzMe' dissociation curve for benzene-methane

        • -

      • 'MeMe' dissociation curve for methane dimer

        • -

      • 'PyPy_S2' dissociation curve for pyridine dimer, sandwich

        • -

      • 'PyPy_T3' dissociation curve for pyridine dimer, t-shaped

        • -

      • 'BzBz_PD32' dissociation curve for benzene dimer, parallel displaced by 3.2A

        • -

      • 'BzBz_PD36' dissociation curve for benzene dimer, parallel displaced by 3.6A

        • -
      -
      • -
    -
    -
    -
    -

    BAKERJCC96

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

    HTBH

    -
    as reported in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002).
    -
    -
    No reference energies defined.
    +
    Database (Truhlar) of hydrogen-transfer barrier height reactions.
    +
    Geometries from Truhlar and coworkers at site http://t1.chem.umn.edu/misc/database_group/database_therm_bh/raw_geom.cgi (broken link).
    +
    Reference energies from Zhao et al. JPCA, 109 2012-2018 (2005) doi: 10.1021/jp045141s [in supporting information].

    • cp 'off'

    • rlxd 'off'

      • -
    -
    -
    -
    -

    S66by8

    -
    -
    Database (Hobza) of interaction energies for bimolecular complexes.
    -
    Geometries and reference interaction energies from Rezac et al. JCTC 7 2427 (2011).
    -
    Note that the S66by8-N-1.0 members are not quite the same geometries as S66-N.
    -
    -
      -

    • cp 'off' || 'on'

      • -

    • rlxd 'off'

    • subset

      • 'small'

      • 'large'

        • -

      • 'equilibrium'

        • -

      • 'HB' eight-point (0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0) \(\times R_{eq}\) dissociation curve hydrogen-bonded systems

        • -

      • 'MX' eight-point (0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0) \(\times R_{eq}\) dissociation curve mixed-influence systems

        • -

      • 'DD' eight-point (0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0) \(\times R_{eq}\) dissociation curve dispersion-dominated systems

    @@ -716,62 +751,27 @@

    -
    -

    NCB31

    +
    +

    S66by8

    -
    Database (Truhlar) of several classes of noncovalent interactions.
    -
    Geometries from Truhlar and coworkers at site http://comp.chem.umn.edu/database_noncov/noncovalent.htm
    -
    Reference energies from Truhlar and coworkers at site http://comp.chem.umn.edu/database_noncov/noncovalent.htm
    -
    First comprehensive citation JPCA 109 5656 (2005).
    +
    Database (Hobza) of interaction energies for bimolecular complexes.
    +
    Geometries and reference interaction energies from Rezac et al. JCTC 7 2427 (2011).
    +
    Note that the S66by8-N-1.0 members are not quite the same geometries as S66-N.

    • cp 'off' || 'on'

      • -

    • rlxd 'off' || 'on'

      • -

    • benchmark

      -
        -

      • '<benchmark_name>' <Reference>.

        • -

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

        • -
      -
      • +

    • rlxd 'off'

    • subset

        -

      • 'small' 3: HF-HF, He-Ne, HCCH-HCCH

        • -

      • 'large' 1: BzBz_PD

        • -

      • 'HB6' hydrogen-bonded

        • -

      • 'CT7' charge-transfer

        • -

      • 'DI6' dipole-interacting

        • -

      • 'WI7' weakly interacting

        • -

      • 'PPS5' pi-pi stacking

        • +

      • 'small'

        • +

      • 'large'

        • +

      • 'equilibrium'

        • +

      • 'HB' eight-point (0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0) \(\times R_{eq}\) dissociation curve hydrogen-bonded systems

        • +

      • 'MX' eight-point (0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0) \(\times R_{eq}\) dissociation curve mixed-influence systems

        • +

      • 'DD' eight-point (0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0) \(\times R_{eq}\) dissociation curve dispersion-dominated systems

    -
    -
    -
    -

    BASIC

    -
    -
    Database of simple molecules, mostly for testing.
    -
    Geometries from nowhere special, and no reference energies defined.
    -
    -
      -

    • cp 'off'

      • -

    • rlxd 'off'

      • -

    • subset ['h2o', 'nh3', 'ch4']

      • -
    -
    -
    -
    -

    SSI

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

    • cp 'off' || 'on'

      • -

    • rlxd 'off'

      • -
    @@ -796,32 +796,32 @@

    table of contents

    @@ -871,7 +871,7 @@

    Navigation

  •  · 
    • -
  • 1.10a1.dev50
    • +
  • 1.10a1.dev51
  •  · 
  • PSI4 @@ -879,14 +879,14 @@

    Navigation

  • Psithon Functions: Invoking a Calculation
  • Database — database()
    • -
  • A24alt
    • +
  • BAKERJCC96