数据描述

Supercharged motor xyz coordinate files Motor 1 GS-eq contains ground-state equilibrium geometries for isomers A-1, B-1, C-1, D-1, its rotamer D-1', and E-1. TS contains (ground-state) transition state structures TS-BC-1, TS-DC-1, TS-DD'-1, TS-DE-1, and TS-EA-1. CI_10-1 is the minimum energy conical intersection between S0 and S1. Motor 2 GS-eq contains ground-state equilibrium geometries for isomers A-2, B-2, C-2, and E-2. TS contains (ground-state) transition state structures TS-BC-2 and TS-EA-2. Level of theory All ground-state equilibrium geometries and transition state structures were optimized with density functional theory using CAM-B3LYP/6-311G(d,p)/PCM(THF). The minimum energy conical intersection (CI) was optimized with mixed-reference spin-flip time-dependent density functional theory using BHHLYP/def2-TZVP.
数据列表
1CompPhotoChem/data_supercharged_motor-1.0.zip