16 Peptide ... Water (1.00)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset 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 1.0) Tags: h-bond Structure:
15
C -0.724304641 -0.704935825 2.283867859 H 0.335318283 -0.629943250 2.053182351 H -0.951696658 -1.711989614 2.625651462 H -0.969627843 -0.022079551 3.093765375 C -1.614935007 -0.387429252 1.104068969 O -2.837323872 -0.415022087 1.194132775 N -0.953420370 -0.076404425 -0.040819796 H 0.053808603 -0.075566509 -0.036640221 C -1.658123974 0.250093582 -1.258553059 H -2.720371971 0.176944439 -1.046652698 H -1.430304932 1.262962631 -1.588093844 H -1.405626109 -0.444335178 -2.058583584 O 2.131138741 -0.058169453 -0.156716075 H 2.696116025 -0.771128074 -0.461915481 H 2.710890359 0.706024111 -0.132817581 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -5.12 |