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38 HCl ... methylamine

From Dataset: X40: Noncovalent interactions of halogenated molecules

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k

Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum)

Tags: H-bond(X-O),chlorine


Structure:

9

Cl   -0.107209379  -0.167310542  -0.020023104
H    0.009530218   0.008128887   1.304817825
N    0.065505431   0.069212229   2.980516721
H    1.017174917   0.090660584   3.323272637
C   -0.621666375  -1.143104238   3.441045492
H   -1.635399136  -1.140501949   3.050017598
H   -0.113160069  -2.010960360   3.030175196
H   -0.663681534  -1.241291225   4.525847684
H   -0.392131755   0.896265391   3.341308529

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -11.419
SCS-MI-CCSD/CBS yes -11.338
SCS-CCSD/CBS yes -10.853
CCSD/CBS yes -10.648
MP2.5/CBS yes -12.011
MP3/CBS yes -11.219
SCS-MI-MP2/CBS yes -12.889
SCS-MP2/CBS yes -11.067
MP2/CBS yes -12.803
MP2/TZ yes -11.418
MP2/aDZ yes -11.218
BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP no -12.688
PM6-D3H4X/N/A no -8.21