23 AcNH2 ... Uracil (1.05)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 1.05) Tags: h-bond Structure:
21
C -1.232727003 1.211638964 -0.141624061 O -0.571276673 2.242015733 0.025616787 N -0.670580510 0.003888780 -0.314281473 H 0.343846945 -0.090560105 -0.308326667 H -1.244213734 -0.806323699 -0.446682710 C -2.738244955 1.266757664 -0.155886572 H -3.077975339 1.646605106 0.804501592 H -3.202115034 0.302865489 -0.346211116 H -3.049987473 1.975490493 -0.918597367 N 4.287554627 1.118818337 -0.118379140 H 4.777584074 0.242861157 -0.236317609 C 5.091180639 2.261663276 0.032102556 O 6.306742666 2.166040952 0.016917780 C 4.318588464 3.476979759 0.195246494 H 4.840351454 4.410172622 0.318281617 C 2.969427752 3.415304230 0.189569737 H 2.349023701 4.291664616 0.307246634 N 2.284345645 2.243022722 0.035003971 H 1.251555167 2.233961658 0.034166653 C 2.915235610 1.038553224 -0.127256065 O 2.318046880 -0.025362737 -0.269063556 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -18.9 |