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The effect of midbond functions on interaction energies computed using MP2 and CCSD(T) Nov 1, 2021 Matveeva, Regina; Falck Erichsen, Merete; Koch, Henrik; Høyvik, Ida-Marie, 2021, "The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)", https://doi.org/10.18710/2FWECY, DataverseNO, V1 This data set contains contains raw data (monomer and dimer energy contributions for the A24 data set; interaction energies for the A24 and S66 data sets; number of basis functions for 53 complexes of the S66 data set) as well as geometries of A24 and S66 complexes including midbond centers (denoted X). The MP2 and CCSD(T) calculations for the A24...
00_README_the_effect_of_midbond_functions_on_interaction_energies_computed_using_MP2_and_CCSDpt.txt Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T) Plain Text - 44.5 KB - MD5: 7a7a4df1c8a8e4cd63b0aa000f812e99
01.xyz Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T) Co-Ordinate Animation - 265 B - MD5: aac264edf977fcd4cae7b37c3c5f6ee6
01.xyz Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T) Co-Ordinate Animation - 317 B - MD5: 534c4342df12996434c56420223f639c
01.xyz Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T) Co-Ordinate Animation - 300 B - MD5: ca00df2e577e51bfd1312b820a2aa20a
02.xyz Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T) Co-Ordinate Animation - 421 B - MD5: 43cc8906d0ac35e538d936331e36e504
02.xyz Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T) Co-Ordinate Animation - 236 B - MD5: 3bba144c50d14c3517572f2d52662eff
02.xyz Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T) Co-Ordinate Animation - 456 B - MD5: 88bb97258877883a67aeb3e51b382ebf
03.xyz Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T) Co-Ordinate Animation - 160 B - MD5: 9288fd2e9585cca38d7b419b356756fa
03.xyz Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T) Co-Ordinate Animation - 488 B - MD5: dca2296d5fa6c639ed9660cb46a092b9

The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)

Nov 1, 2021

Matveeva, Regina; Falck Erichsen, Merete; Koch, Henrik; Høyvik, Ida-Marie, 2021, "The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)", https://doi.org/10.18710/2FWECY, DataverseNO, V1

This data set contains contains raw data (monomer and dimer energy contributions for the A24 data set; interaction energies for the A24 and S66 data sets; number of basis functions for 53 complexes of the S66 data set) as well as geometries of A24 and S66 complexes including midbond centers (denoted X). The MP2 and CCSD(T) calculations for the A24...

00_README_the_effect_of_midbond_functions_on_interaction_energies_computed_using_MP2_and_CCSDpt.txt

Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)

Plain Text - 44.5 KB -

01.xyz

Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)

Co-Ordinate Animation - 265 B -

01.xyz

Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)

Co-Ordinate Animation - 317 B -

01.xyz

Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)

Co-Ordinate Animation - 300 B -

02.xyz

Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)

Co-Ordinate Animation - 421 B -

02.xyz

Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)

Co-Ordinate Animation - 236 B -

02.xyz

Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)

Co-Ordinate Animation - 456 B -

03.xyz

Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)

Co-Ordinate Animation - 160 B -

03.xyz

Nov 1, 2021 - The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)

Co-Ordinate Animation - 488 B -

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