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. 2023 Dec 4;19(24):9211–9227. doi: 10.1021/acs.jctc.3c00952

Table 1. MP2c Contribution to the MP2 Interaction Energy for Selected Systems from the S22 Set and Pair Density Cutoff Energies Inline graphica.

S22 system rx ry rz Ω [Å3]
graphic file with name ct3c00952_m068.jpg
[Ry]
ΔEMP2c σMP2c
(NH3)2 2.0 2.0 2.0 987.84 150 –1.763 0.004
      300 –1.762 0.004
      600 –1.762 0.004
(H2O)2 1.7 1.9 2.2 648.86 150 –1.354 0.004
      300 –1.347 0.004
      600 –1.347 0.004
formic acid 1.5 1.6 2.3 953.50 150 –3.093 0.013
      300 –3.095 0.013
formamide 1.4 1.4 1.4 539.82 150 –3.658 0.004
      300 –3.655 0.005
      600 –3.655 0.006
PD benzene 1.8 1.8 1.8 2913.80 150 –10.470 0.021
      300 –10.461 0.024
a

Energies are in kcal/mol, obtained with the MT Poisson solver. rx,y,z are the respective x, y, z ratios of the orthorhombic supercell dimensions with respect to the HF electron density measured at an isosurface of 0.002 au, while Ω is the volume of the supercell. σMP2c corresponds to the standard deviation of ΔEMP2c values extrapolated on different fitting ranges in the virtual space.