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21 AcNH2 ... AcNH2 (0.95)

From Dataset: S66x8: Dissociation curves for the S66 dataset

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.95)

Tags: h-bond


Structure:

18

C   -1.309749745   1.180176173  -0.025170341
O   -0.725300438   2.155147669   0.452713346
N   -0.665621156   0.095054696  -0.491994491
H    0.354582662   0.051448166  -0.459309217
H   -1.183627037  -0.673599692  -0.870756096
C   -2.816719340   1.155998649  -0.110605975
H   -3.220628949   1.262541455   0.893082386
H   -3.209427538   0.248634016  -0.561900090
H   -3.143158132   2.016595633  -0.688893115
C    2.701245518   1.062260877   0.129480341
O    2.116823755   0.088240441  -0.350250625
N    2.057157954   2.147004100   0.597326895
H    1.037052586   2.191441884   0.563025578
H    2.575182020   2.914965300   0.977447545
C    4.208244700   1.086545257   0.214705426
H    4.600115764   1.986194773   0.681889436
H    4.611800894   0.999000220  -0.791074883
H    4.536023462   0.215970353   0.776885764

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -16.03