Home Features All Datasets Advanced search How to cite FAQ Contact

38 HCl ... methylamine 1.05

From Dataset: X40x10: Dissociation curves for the X40 data set

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

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.05)

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


Structure:

9

Cl   -0.107209379  -0.167310542  -0.020023104
H    0.009530218   0.008128887   1.304817825
N    0.068359380   0.072326620   3.065953807
H    1.020028866   0.093774975   3.408709723
C   -0.618812426  -1.139989847   3.526482578
H   -1.632545187  -1.137387558   3.135454684
H   -0.110306120  -2.007845969   3.115612282
H   -0.660827585  -1.238176834   4.611284770
H   -0.389277806   0.899379782   3.426745615

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -11.162