23 AcNH2 ... UracilFrom Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructureDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: 2 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 4.195212892 1.117428643 -0.119541926 H 4.685242339 0.241471463 -0.237480395 C 4.998838904 2.260273582 0.030939770 O 6.214400931 2.164651258 0.015754994 C 4.226246729 3.475590065 0.194083708 H 4.748009719 4.408782928 0.317118831 C 2.877086017 3.413914536 0.188406951 H 2.256681966 4.290274922 0.306083848 N 2.192003910 2.241633028 0.033841185 H 1.159213432 2.232571964 0.033003867 C 2.822893875 1.037163530 -0.128418851 O 2.225705145 -0.026752431 -0.270226342 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS(aDZ) | yes | -19.189 | |
CCSD(T)/CBS(haTZ) | yes | -19.37 | |
CCSD(T)/CBS(haD->TZ) | yes | -19.467 | |
MP2/cc-pVTZ | yes | -17.545 | |
MP2/aug-cc-pVDZ | yes | -17.233 | |
MP2/CBS | yes | -19.101 | |
MP2C/CBS | yes | -19.007 | |
SCS-MP2/CBS | yes | -17.392 | |
SCS-MI-MP2/CBS | yes | -19.364 | |
DW-MP2/CBS | yes | -19.101 | |
MP3/CBS | yes | -19.258 | |
MP2.5/CBS | yes | -19.18 | |
CCSD/CBS | yes | -18.441 | |
SCS-CCSD/CBS | yes | -18.404 | |
SCS-MI-CCSD/CBS | yes | -19.111 |