-
-

S66by8

+
+

NHTBH

-
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.
+
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' || 'on'

    • +

  • cp 'off'

  • 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

-
-

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'

    • -
-
-
-
-

HSG

+
+

CORE

-
Database (Merz) of interaction energies for bimolecular complexes from protein-indinavir reaction site.
-
Geometries from and original reference energies from Faver et al. JCTC 7 790 (2011).
-
Revised reference interaction energies (HSGA) from Marshall et al. JCP 135 194102 (2011).
+
Database of Pulay corannulene structures. Subsumed into CFLOW.

  • cp 'off' || 'on'

  • rlxd 'off'

    • -

  • benchmark

    -
      -

    • 'HSG0' Faver et al. JCTC 7 790 (2011).

      • -

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

      • -
    -
    • -

  • subset

    -
      -

    • 'small'

      • -

    • 'large'

      • -
    -
-
-

NCB31

+
+

RSE42

-
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 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.
    -

  • cp 'off' || 'on'

    • -

  • rlxd 'off' || 'on'

  • benchmark

      -

    • '<benchmark_name>' <Reference>.

      • -

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

      • +

    • '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' 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' <members_description>

      • +

    • 'large' <members_description>

      • +

    • 'RSE30' smaller systems in RSE42

      • +

    • '<subset>' <members_description>

-
-

RGC10

+
+

BASIC

-
Database (Sherrill) of interaction energies for dissociation curves of rare-gas biatomic complexes.
-
Geometries and reference interaction energies from Tang et al. JCP 118 4976 (2003).
+
Database of simple molecules, mostly for testing.
+
Geometries from nowhere special, and no reference energies defined.
    -

  • cp 'off' || 'on'

    • +

  • cp 'off'

  • rlxd 'off'

    • -

  • subset

    -
      -

    • 'small'

      • -

    • 'large'

      • -

    • 'equilibrium'

      • -

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

      • -

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

      • -

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

      • -

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

      • -

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

      • -

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

      • -

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

      • -

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

      • -

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

      • -

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

      • -
    -
    • +

  • subset ['h2o', 'nh3', 'ch4']

@@ -269,6 +214,29 @@

+
+

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

      • +
    +
    • +
+
+

BENCH12

@@ -302,48 +270,13 @@

-
-

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'

      • -
    -
    • -
-
-
-
-

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'

    • -
-
-
-
-

O24by5mb

+
+

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 with ghosted hydrogen as midbonds in the COM.
+
Variant without midbonds.

no | name | subset
@@ -382,135 +315,236 @@

-
-

RSE42

+
+

NCB31

-
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 (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' || 'on'

    • +

  • rlxd 'off' || '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>

      • +

    • '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

-
-

NHTBH

+
+

HBC6

-
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 (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'

    • -

  • rlxd 'off'

    • +

  • 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

-
-

HTBH

+
+

RGC10

-
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 (Sherrill) of interaction energies for dissociation curves of rare-gas biatomic complexes.
+
Geometries and reference interaction energies from Tang et al. JCP 118 4976 (2003).
    -

  • cp 'off'

    • +

  • cp 'off' || 'on'

  • rlxd 'off'

  • subset

    • 'small'

    • 'large'

      • +

    • 'equilibrium'

      • +

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

      • +

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

      • +

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

      • +

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

      • +

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

      • +

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

      • +

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

      • +

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

      • +

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

      • +

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

-
-

CORE

+
+

BAKERJCC96

-
Database of Pulay corannulene structures. Subsumed into CFLOW.
+
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' || 'on'

    • +

  • cp 'off'

  • rlxd 'off'

-
-

NBC10

-
-
Database (Sherrill) of interaction energies for dissociation curves of dispersion-bound bimolecular complexes.
-
Geometries and Reference interaction energies from the following articles:
+
+

S66

-
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).
-
+
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'

    • -

  • benchmark

    +

  • subset

      -

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

      • -

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

      • +

    • 'small'

      • +

    • 'large'

      • +

    • 'HB' hydrogen-bonded systems

      • +

    • 'MX' mixed-influence systems

      • +

    • 'DD' dispersion-dominated systems

      • +
    +
    • +
+
+
+
+

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'

    • +
+
+
+
+

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'

      • -

    • '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

      • +

    • '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

-
-

BAKERJCC96

+
+

ACENES

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

      • +
    +
    • +
+
+
+
+

BBI

-
as reported in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002).
+
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).
-
No reference energies defined.
+
    +

  • cp 'off' || 'on'

    • +

  • rlxd 'off'

    • +
+
+
+
+

HSG

+
+
Database (Merz) of interaction energies for bimolecular complexes from protein-indinavir reaction site.
+
Geometries from and original reference energies from Faver et al. JCTC 7 790 (2011).
+
Revised reference interaction energies (HSGA) from Marshall et al. JCP 135 194102 (2011).
    -

  • cp 'off'

    • +

  • cp 'off' || 'on'

  • rlxd 'off'

    • +

  • benchmark

    +
      +

    • 'HSG0' Faver et al. JCTC 7 790 (2011).

      • +

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

      • +
    +
    • +

  • subset

    +
      +

    • 'small'

      • +

    • 'large'

      • +
    +
@@ -546,110 +580,95 @@

-
-

JSCH

+
+

HTBH

-
Database (Hobza) of interaction energies for nucelobase pairs.
-
Geometries and reference interaction energies from Jurecka et al. PCCP 8 1985 (2006).
-
Corrections implemented from footnote 92 of Burns et al., JCP 134 084107 (2011).
+
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' || 'on'

    • +

  • cp 'off'

  • rlxd 'off'

  • subset

    • 'small'

    • 'large'

      • -

    • 'HB' hydrogen-bonded systems (coplanar base-pairs)

      • -

    • 'MX' interstrand systems (adjacent base-pairs on different strands)

      • -

    • 'DD' stacked systems (adjacent base-pairs on same strand)

-
-

S22by5

+
+

A24

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

  • cp 'off' || 'on'

    • -

  • rlxd 'off'

    • -

  • subset

    +

  • 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

      -

    • '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

      • +

    • '<benchmark_name>' <Reference>.

      • +

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

    • -
-
-
-
-

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

      • +

    • 'small' <members_description>

      • +

    • 'large' <members_description>

      • +

    • '<subset>' <members_description>

-
-

HBC6

+
+

HTR40

-
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).
+
Database of Hydrogen transfer reactions.
+
Geometries from Bozkaya and Sherrill.
+
Reference energies from Bozkaya and Sherrill.
    -

  • 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.

      • +

    • '<benchmark_name>' <Reference>.

      • +

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

  • 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

      • +

    • 'small' <members_description>

      • +

    • 'large' <members_description>

      • +

    • '<subset>' <members_description>

-
-

S66

+
+

SSI

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

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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).