On comparison of experimental thermochemical data with G3 theory.
The results of assessments of methods for computing molecular thermochemical data can depend significantly on how comparison with experimental data is done. This is illustrated for two cases involving G3 theory: the energy of SiF{sub 4} and the G2/97 test set.
- Research Organization:
- Argonne National Laboratory (ANL)
- Sponsoring Organization:
- SC; NSF
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 942985
- Report Number(s):
- ANL/CHM/JA-36488
- Journal Information:
- J. Phys. Chem. A, Journal Name: J. Phys. Chem. A Journal Issue: 1 ; Jan. 11, 2001 Vol. 105; ISSN 1089-5639; ISSN JPCAFH
- Country of Publication:
- United States
- Language:
- ENGLISH
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