期刊
JOURNAL OF MOLECULAR MODELING
卷 10, 期 1, 页码 6-12出版社
SPRINGER
DOI: 10.1007/s00894-003-0157-6
关键词
semiempirical methods; MNDO; AM1; PM3; PM5; density functional theory
类别
资金
- NIGMS NIH HHS [1 R43 GM067327-01] Funding Source: Medline
A comparison is made of the relative accuracy of some NDDO semiempirical methods and the DFT functionals LYP and PW91 using both double and triple zeta basis sets. The comparison is between the calculated heat of formation and that reported in the NIST database.
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