量子化学
分子
量子
有机分子
化学物理
计算化学
化学
物理
量子力学
作者
Badri Narayanan,Paul C. Redfern,Rajeev S. Assary,Larry A. Curtiss
出处
期刊:Chemical Science
[The Royal Society of Chemistry]
日期:2019-01-01
卷期号:10 (31): 7449-7455
被引量:46
摘要
The energies of the 133 000 molecules in the GDB-9 database have been calculated at the G4MP2 level of theory and then were used to calculate their enthalpies of formation.
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