A...T S1StackFrom 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/TZVPP (RI- Resolution of Identity approximation, aug-cc-pVTZ to aug-cc-pVQZ Helgaker extrapolation at MP2 l) Tags: Complex, JSCH-2005, stack Structure:
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N 0.2793014 2.4068393 -0.6057517 C -1.0848570 2.4457461 -0.5511608 H -1.6594403 3.0230294 -1.2560905 N -1.5977117 1.7179877 0.4287543 C -0.4897255 1.1714358 1.0301910 C -0.3461366 0.2914710 2.1172343 N -1.4187090 -0.1677767 2.8101441 H -1.2388750 -0.9594802 3.4047578 H -2.2918734 -0.1788223 2.3073619 N 0.8857630 -0.0700763 2.4919494 C 1.9352348 0.4072878 1.7968022 H 2.9060330 0.0788414 2.1458181 N 1.9409775 1.2242019 0.7402202 C 0.6952186 1.5779858 0.4063984 H 0.8610073 2.8298045 -1.3104502 N 1.2754606 -0.6478993 -1.9779104 C 1.4130533 -1.5536850 -0.9550667 H 2.4258769 -1.8670780 -0.7468778 C 0.3575976 -2.0239499 -0.2530575 C 0.4821292 -3.0179494 0.8521221 H 0.1757705 -2.5756065 1.7986281 H -0.1601691 -3.8770412 0.6639498 H 1.5112443 -3.3572767 0.9513659 C -0.9684711 -1.5298112 -0.5939792 O -2.0029280 -1.8396957 -0.0199453 N -0.9956916 -0.6383870 -1.6720420 H -1.9014057 -0.2501720 -1.8985760 C 0.0684702 -0.1191762 -2.3763759 O -0.0397875 0.7227006 -3.2531083 H 2.0853289 -0.2760176 -2.4454577 save structure as file.. Reference: P. Jurečka, P. Hobza; J Am Chem Soc 2003, 125, 15608–15618 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -12.3 |