uracil dimer (stack) (2.0)MP2/CBS extrapolation: cc-pVTZ to cc-pVQZ, CCSD(T) correction in modified (see orig. paper) cc-pVTZ basis setFrom Dataset: S22x5: S22 in nonequilibrium geometries Dataset reference: L. Gráfová, M. Pitoňák, J. Řezáč, P. Hobza; J. Chem. Thory Comput. 2010, ASAP article Optimization level: MP2/cc-pVTZ (shifted along axis of monomer centers of mass to 2.0 original intermolecular distance) Tags: Complex, S22x5, dispersion bonded, shifted, longer, stack Structure:
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N -0.277905006 1.293679543 0.176141970 C -0.313143400 0.778657200 -1.090194030 H -0.556628453 1.482976305 -1.871437030 C -0.054429325 -0.522034140 -1.338280030 H -0.083339176 -0.920071815 -2.337796030 C 0.315741834 -1.403319766 -0.246380030 O 0.657066634 -2.571655559 -0.351837030 N 0.272892517 -0.783286382 1.008844970 H 0.575575188 -1.342483138 1.797579970 C 0.057676398 0.551482081 1.292935970 O 0.162197796 1.034239706 2.404014970 H -0.355882042 2.285950208 0.331021970 N 7.008559644 -1.293679543 0.176141970 C 7.043798038 -0.778657200 -1.090194030 H 7.287283091 -1.482976305 -1.871437030 C 6.785083962 0.522034140 -1.338280030 H 6.813993814 0.920071815 -2.337796030 C 6.414912804 1.403319766 -0.246380030 O 6.073588004 2.571655559 -0.351837030 N 6.457762121 0.783286382 1.008844970 H 6.155079450 1.342483138 1.797579970 C 6.672978240 -0.551482081 1.292935970 O 6.568456842 -1.034239706 2.404014970 H 7.086536680 -2.285950208 0.331021970 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.69 |