CG0/3.19G//CsStackFrom 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: artificial geometries, base pairs optimized at HF/ (aug-cc-pVDZ to aug-cc-pVTZ Helgaker extrapolation at MP2 level to CBS, CCSD(T) correction in 6-31G*() Tags: Complex, JSCH-2005, stack Structure:
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C -3.0263940 -1.4464050 0.0000000 N -4.3985350 -1.2378500 0.0000000 C -4.9449180 0.0000290 0.0000000 C -4.1674910 1.0873990 0.0000000 C -2.7399670 0.8551050 0.0000000 N -2.2307000 -0.3568440 0.0000000 O -2.6172300 -2.5848080 0.0000000 N -1.9099420 1.8850830 0.0000000 H -4.9632880 -2.0564360 0.0000000 H -6.0175890 0.0492700 0.0000000 H -4.5763200 2.0777300 0.0000000 H -2.2565290 2.8138220 0.0000000 H -0.9141020 1.7329110 0.0000000 O -1.5665350 0.5226760 3.1900000 C -1.3848270 -0.6743110 3.1900000 N -0.0830050 -1.1742030 3.1900000 C 0.2658570 -2.4894210 3.1900000 N -0.5995930 -3.4636200 3.1900000 C -1.8707500 -3.0250070 3.1900000 C -2.3395920 -1.7343230 3.1900000 N -3.7206970 -1.7181430 3.1900000 C -4.0590580 -2.9486690 3.1900000 N -2.9784690 -3.8024880 3.1900000 N 1.5747700 -2.7560840 3.1900000 H 0.6453760 -0.4778410 3.1900000 H -5.0634190 -3.3208450 3.1900000 H -2.9886000 -4.7950370 3.1900000 H 1.8398890 -3.7111710 3.1900000 H 2.2750440 -2.0410890 3.1900000 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2850 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -7.88 |