G...A2 plH-bonded, 2 h-bond, planarFrom Dataset: JSCH-2005 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: MP2/cc-pVTZ (RI- Resolution of Identity approximation used, aug-cc-pVDZ to aug-cc-pVTZ Helgaker extrapolation to ) Tags: Complex, JSCH-2005 Structure:
31
C 1.2592909 1.6400416 0.0000000 N -0.0329944 1.3939366 0.0000000 C -0.7724457 2.5351119 0.0000000 C -0.3568209 3.8625834 0.0000000 C 1.0524521 4.1391914 0.0000000 N 1.7707185 2.9096522 0.0000000 N 2.1434672 0.6224336 0.0000000 N -1.4258984 4.7253576 0.0000000 C -2.4770874 3.9323264 0.0000000 N -2.1383285 2.6014184 0.0000000 H -2.7704070 1.8193281 0.0000000 H -3.5031441 4.2568795 0.0000000 O 1.6606912 5.1923670 0.0000000 H 2.7730000 3.0373368 0.0000000 H 1.8138435 -0.3438647 0.0000000 H 3.1276914 0.8060391 0.0000000 C 2.2859985 -3.1747071 0.0000000 N 1.3685098 -2.2195054 0.0000000 C 0.1720555 -2.9042803 0.0000000 N 1.7524294 -4.4267217 0.0000000 C 0.3848788 -4.2845108 0.0000000 C -1.1754152 -2.4860287 0.0000000 N -2.1251928 -3.4313144 0.0000000 C -1.7646506 -4.7253100 0.0000000 N -0.5383069 -5.2487516 0.0000000 H 3.3496602 -3.0075287 0.0000000 H 2.2521180 -5.3008143 0.0000000 H -2.5835604 -5.4328271 0.0000000 N -1.5512019 -1.1969440 0.0000000 H -0.8988350 -0.4160731 0.0000000 H -2.5417242 -1.0304237 0.0000000 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10171 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -12.8 |