6-thioG...C WCH-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, H-bond, Watson-Crick Structure:
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C -0.0268479 0.0001243 -0.0484048 N 0.0107678 -0.0000464 1.3475182 C 1.1662769 -0.0000863 2.0541365 C 2.3502411 -0.0000220 1.4003156 C 2.3025646 0.0000460 -0.0345481 N 1.1568381 0.0001109 -0.7170898 O -1.1319705 0.0002807 -0.5958040 N 3.4410032 0.0000681 -0.7244676 H -0.8870732 -0.0000629 1.8046190 H 1.0808205 -0.0001565 3.1305463 H 3.2850793 -0.0000335 1.9362836 H 4.3196967 -0.0000384 -0.2408021 H 3.4310344 0.0000688 -1.7533114 S 3.6261481 0.0000331 -3.9489529 C 2.0961273 -0.0000288 -4.6037680 N 0.9509789 -0.0001104 -3.8229476 C -0.3400955 -0.0001574 -4.2939721 N -0.6487077 -0.0000023 -5.5786621 C 0.4418258 0.0000453 -6.3611558 C 1.7866043 -0.0000027 -5.9848867 N 2.6124570 0.0000014 -7.0854825 C 1.7805999 0.0000520 -8.1059933 N 0.4593064 0.0000986 -7.7272032 N -1.3218629 -0.0005782 -3.3778714 H 1.0832701 -0.0001308 -2.8047028 H 2.0715160 0.0000504 -9.1429108 H -0.3508790 0.0000799 -8.3240783 H -2.2569895 0.0000670 -3.7397613 H -1.1666925 0.0000488 -2.3691590 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10157 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -29.5 |