G...A3H-bonded, 2 h-bond, substantially nonplanarFrom 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
O 1.0272885 -1.7927509 -0.4061508 C 1.7699883 -0.8358415 -0.1967480 N 1.2319553 0.4331963 0.0618047 C 1.9364691 1.5620604 0.3460907 N 3.2411330 1.6380980 0.3913752 C 3.8110938 0.4396217 0.1071531 C 3.2032408 -0.7831141 -0.1709853 N 4.1349400 -1.7700995 -0.3829089 C 5.2907910 -1.1513051 -0.2354273 N 5.1516924 0.1802511 0.0617335 N 1.1709724 2.6978601 0.5477231 H 0.2039336 0.5207236 -0.0280886 H 6.2587500 -1.6129704 -0.3315009 H 5.8835828 0.8525276 0.2204394 H 1.7146455 3.4340823 0.9714033 H 0.3029369 2.5238305 1.0323857 N -1.6634540 -2.1503266 0.4844345 C -2.7337243 -1.3645844 0.2851342 N -3.9617362 -1.8916536 0.4117484 C -5.0361049 -1.1108105 0.2142857 N -5.0856134 0.1814610 -0.1169411 C -3.8521385 0.6813689 -0.2227871 C -2.6434417 0.0104508 -0.0286100 N -1.5757669 0.8650951 -0.2045833 C -2.1325255 2.0285854 -0.5143055 N -3.4907538 1.9716246 -0.5383952 H -5.9917639 -1.6042053 0.3341775 H -1.5835904 2.9296030 -0.7337374 H -4.1262380 2.7236162 -0.7489234 H -1.8639094 -3.1302901 0.5932195 H -0.7358064 -1.8946489 0.1475504 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10172 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -18.8 |