23 AcNH2 ... Uracil (2.00)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 2.0) 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 5.936600851 1.143635598 -0.097614024 H 6.426630298 0.267678418 -0.215552493 C 6.740226863 2.286480537 0.052867672 O 7.955788890 2.190858213 0.037682896 C 5.967634688 3.501797020 0.216011610 H 6.489397678 4.434989883 0.339046733 C 4.618473976 3.440121491 0.210334853 H 3.998069925 4.316481877 0.328011750 N 3.933391869 2.267839983 0.055769087 H 2.900601391 2.258778919 0.054931769 C 4.564281834 1.063370485 -0.106490949 O 3.967093104 -0.000545476 -0.248298440 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.65 |