Basis Set Investigations (Section 4.3)
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资源简介：
The TD-DFT log files for section 4.3. Contains wB97XD TD-DFT energy calculations (ES) on H+acridine, naphthalene, anthracene, tetracene, pentacene, hexacene and heptacene using the 3-21G, DGTZVP, cc-pVTZ and aug-cc-pVTZ basis sets (from MP2/DGTZVP optimised geometries (GS))
提供机构：
Imperial College London
创建时间：
2021-06-27
