coronene dimera parallel displaced stacked coronene dimer, subsystemA:1-36; subsystemB: 37-72From 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: other (multi-step procedure including QCISD(T) calculations) Structure:
72
C -1.48753197971382 -1.23154341226572 -1.72900013164781 C -0.06546813853317 -1.23154341226572 -1.72900013164781 C 0.64556378205716 0.00000000000000 -1.72900013164781 C -0.06546813853317 1.23154341226572 -1.72900013164781 C -1.48753197971382 1.23154341226572 -1.72900013164781 C -2.19856390030415 0.00000000000000 -1.72900013164781 C 0.64229206354356 -2.45742004183783 -1.72900013164781 C -0.09337784303896 -3.67082275092130 -1.72900013164781 C -1.45962227520803 -3.67082275092130 -1.72900013164781 C -2.19529218179055 -2.45742004183783 -1.72900013164781 C -3.61408430445760 0.00000000000000 -1.72900013164781 C -4.29708692225348 -1.24381018244192 -1.72900013164781 C -3.61396470616894 -2.42701256847938 -1.72900013164781 C -4.29708692225348 1.24381018244192 -1.72900013164781 C -3.61396470616894 2.42701256847938 -1.72900013164781 C -2.19529218179055 2.45742004183783 -1.72900013164781 C -1.45962227520803 3.67082275092130 -1.72900013164781 C -0.09337784303896 3.67082275092130 -1.72900013164781 C 0.64229206354356 2.45742004183783 -1.72900013164781 C 2.06096458792196 2.42701256847938 -1.72900013164781 C 2.74408680400649 1.24381018244192 -1.72900013164781 C 2.06108418621062 0.00000000000000 -1.72900013164781 C 2.74408680400649 -1.24381018244192 -1.72900013164781 C 2.06096458792196 -2.42701256847938 -1.72900013164781 H 0.44958046534805 -4.60741684241786 -1.72900013164781 H -2.00258058359503 -4.60741684241786 -1.72900013164781 H -4.15359982824587 -3.36552530248663 -1.72900013164781 H -5.37968035271741 -1.24189153993123 -1.72900013164781 H -5.37968035271741 1.24189153993123 -1.72900013164781 H -4.15359982824587 3.36552530248663 -1.72900013164781 H -2.00258058359503 4.60741684241786 -1.72900013164781 H 0.44958046534805 4.60741684241786 -1.72900013164781 H 2.60059970999888 3.36552530248663 -1.72900013164781 H 3.82668023447042 1.24189153993123 -1.72900013164781 H 3.82668023447042 -1.24189153993123 -1.72900013164781 H 2.60059970999888 -3.36552530248663 -1.72900013164781 C 0.06546813853317 -1.23154341226572 1.72900013164781 C 1.48753197971382 -1.23154341226572 1.72900013164781 C 2.19856390030415 0.00000000000000 1.72900013164781 C 1.48753197971382 1.23154341226572 1.72900013164781 C 0.06546813853317 1.23154341226572 1.72900013164781 C -0.64556378205716 0.00000000000000 1.72900013164781 C 2.19529218179055 -2.45742004183783 1.72900013164781 C 1.45962227520803 -3.67082275092130 1.72900013164781 C 0.09337784303896 -3.67082275092130 1.72900013164781 C -0.64229206354356 -2.45742004183783 1.72900013164781 C -2.06108418621062 0.00000000000000 1.72900013164781 C -2.74408680400649 -1.24381018244192 1.72900013164781 C -2.06096458792196 -2.42701256847938 1.72900013164781 C -2.74408680400649 1.24381018244192 1.72900013164781 C -2.06096458792196 2.42701256847938 1.72900013164781 C -0.64229206354356 2.45742004183783 1.72900013164781 C 0.09337784303896 3.67082275092130 1.72900013164781 C 1.45962227520803 3.67082275092130 1.72900013164781 C 2.19529218179055 2.45742004183783 1.72900013164781 C 3.61396470616894 2.42701256847938 1.72900013164781 C 4.29708692225348 1.24381018244192 1.72900013164781 C 3.61408430445760 0.00000000000000 1.72900013164781 C 4.29708692225348 -1.24381018244192 1.72900013164781 C 3.61396470616894 -2.42701256847938 1.72900013164781 H 2.00258058359503 -4.60741684241786 1.72900013164781 H -0.44958046534805 -4.60741684241786 1.72900013164781 H -2.60059970999888 -3.36552530248663 1.72900013164781 H -3.82668023447042 -1.24189153993123 1.72900013164781 H -3.82668023447042 1.24189153993123 1.72900013164781 H -2.60059970999888 3.36552530248663 1.72900013164781 H -0.44958046534805 4.60741684241786 1.72900013164781 H 2.00258058359503 4.60741684241786 1.72900013164781 H 4.15359982824587 3.36552530248663 1.72900013164781 H 5.37968035271741 1.24189153993123 1.72900013164781 H 5.37968035271741 -1.24189153993123 1.72900013164781 H 4.15359982824587 -3.36552530248663 1.72900013164781 save structure as file.. Reference: Janowski, T.; Ford, A. R.; Pulay, P. Mol. Phys. 2010, 108, 249-257. |
| method | counterpoise corrected | remark | value |
| QCISD(T)/CBS | yes | -24.36 | |
| MP2.X/CBS | yes | -22.15 | |
| MP2.5/CBS | yes | -22.8 | |
| MP2C/CBS | yes | -20.88 | |
| MP3/CBS | yes | -6.61 | |
| MP2/CBS | yes | -38.98 | |
| SCS(MI)-MP2/CBS | yes | -31.71 | |
| SCS-MP2/CBS | yes | -27.53 | |
| B3-LYP-D3/def2-QZVP | no | -23.22 | |
| BLYP-D3/def2-QZVP | no | -22.82 | |
| TPSS-D3/def2-QZVP | no | -21.19 | |
| PW6D95-D3/def2-QZVP | no | -19.93 | |
| M06-2X-D3/def2-QZVP | no | -20.55 | |
| M06-2X/def2-QZVP | no | -16.85 | |
| TPSS-D/TZVP | no | -18.69 | |
| PM6-D3H4 | no | -17.53 | |
| PM6-DH2 | no | -21.99 | |
| PM6-D | no | -21.99 | |
| SCC-DFTB-D | no | -18.7 |