GCGC base pair stackstacked Watson-Crick H-bonded guanine-cytosine dimers arranged as in DNA, the binding energy of two guanine-cytosine base pairs is evaluated, subsystemA:1-29; subsystemB: 30-58From Dataset: L7 dataset Dataset reference: Sedlak, R., Janowski, T., Pitoňák, M., Řezáč, J., Pulay, P., Hobza, P., J. Chem. Theory Comput., 9(8), 3364-3374 (2013) Optimization level: DFT-D TPSS/TZVP (only hydrogen positions optimized) Structure:
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C -1.598228 -2.949036 3.250000 C -4.000540 -2.906527 3.250000 C -4.010728 -1.569866 3.250000 C -2.719298 -0.918718 3.250000 N -2.830899 -3.586836 3.250000 N -1.594926 -1.599866 3.250000 N -2.653199 0.402428 3.250000 O -0.598071 -3.629523 3.250000 H -2.806641 -4.581039 3.250000 H -4.897292 -3.497190 3.250000 H -4.923580 -1.008975 3.250000 H -3.479494 0.950075 3.250000 H -1.758104 0.864659 3.250000 C 1.069242 1.108675 3.250000 C 2.285426 -1.022118 3.250000 C 3.455046 0.844410 3.250000 C 2.372412 1.689149 3.250000 C 4.058669 2.949205 3.250000 N 1.142384 -0.283906 3.250000 N 3.479383 -0.500070 3.250000 N 2.783809 3.007658 3.250000 N 4.536778 1.657659 3.250000 N 2.134562 -2.349372 3.250000 O -0.013009 1.651379 3.250000 H 0.255022 -0.761450 3.250000 H 4.722994 3.789401 3.250000 H 5.483879 1.360580 3.250000 H 2.960976 -2.896653 3.250000 H 1.238164 -2.794426 3.250000 C -1.516698 0.268452 0.000000 C -1.248162 -2.170251 0.000000 C -3.291523 -1.347683 0.000000 C -2.912179 -0.027919 0.000000 C -5.017031 0.000331 0.000000 N -0.757332 -0.901161 0.000000 N -2.520946 -2.449695 0.000000 N -4.020006 0.796964 0.000000 N -4.644678 -1.325577 0.000000 N -0.345970 -3.155346 0.000000 O -0.960132 1.343640 0.000000 H 0.241252 -0.765924 0.000000 H -6.048336 0.289583 0.000000 H -5.236280 -2.122611 0.000000 H -0.692870 -4.083860 0.000000 H 0.640827 -2.988513 0.000000 C 3.026394 -1.446405 0.000000 C 4.944918 0.000029 0.000000 C 4.167491 1.087399 0.000000 C 2.739967 0.855105 0.000000 N 4.398535 -1.237850 0.000000 N 2.230700 -0.356844 0.000000 N 1.909942 1.885083 0.000000 O 2.617230 -2.584808 0.000000 H 4.963288 -2.056436 0.000000 H 6.017589 0.049270 0.000000 H 4.576320 2.077730 0.000000 H 2.256529 2.813822 0.000000 H 0.914102 1.732911 0.000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -14.37 | |
| MP2.X/CBS | yes | -12.26 | |
| MP2.5/CBS | yes | -13.41 | |
| MP2C/CBS | yes | -12.89 | |
| MP3/CBS | yes | -8.61 | |
| MP2/CBS | yes | -18.21 | |
| SCS(MI)-MP2/CBS | yes | -14.08 | |
| SCS-MP2/CBS | yes | -11.7 | |
| B3-LYP-D3/def2-QZVP | no | -15.48 | |
| BLYP-D3/def2-QZVP | no | -16.44 | |
| TPSS-D3/def2-QZVP | no | -13.38 | |
| PW6D95-D3/def2-QZVP | no | -12.48 | |
| M06-2X-D3/def2-QZVP | no | -14.28 | |
| M06-2X/def2-QZVP | no | -11.59 | |
| TPSS-D/TZVP | no | -13.69 | |
| PM6-D3H4 | no | -19.87 | |
| PM6-DH2 | no | -22.55 | |
| PM6-D | no | -20.99 | |
| SCC-DFTB-D | no | -15.57 |