23 AcNH2 ... Uracil (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:
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 4.200652681 1.117510509 -0.119473427 H 4.690682128 0.241553329 -0.237411896 C 5.004278693 2.260355448 0.031008269 O 6.219840720 2.164733124 0.015823493 C 4.231686518 3.475671931 0.194152207 H 4.753449508 4.408864794 0.317187330 C 2.882525806 3.413996402 0.188475450 H 2.262121755 4.290356788 0.306152347 N 2.197443699 2.241714894 0.033909684 H 1.164653221 2.232653830 0.033072366 C 2.828333664 1.037245396 -0.128350352 O 2.231144934 -0.026670565 -0.270157843 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -19.19 |