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Item hits:
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
TSInt5a_Int7a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1257.34398625; Eh | |||
Int6b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1257.34519211; Eh | |||
Int7b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1257.30804510; Eh | |||
AuPMe3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevA.02 | RM06 | 6-31G* SDD GENECP | -596.603072418; Eh | |||
Int5b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1257.34800879; Eh | |||
TSInt5b_Int7b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1257.30510119; Eh | |||
TSInt2a_Int3a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1754.51094917; Eh | |||
TS2a_Int5b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1257.29721106; Eh | |||
TS1a_Int2a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1214.17912493; Eh | |||
TS2a_Int6b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1257.29292376; Eh | |||
TSInt2a_Int4a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1754.51479281; Eh | |||
TSInt6b_int7b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1257.32802350; Eh | |||
2a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* GEN | -583.384583717; Eh | |||
TS2a_Int5a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1257.29332129; Eh | |||
1a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* GEN | -540.276142487; Eh | |||
TS2a_Int6a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1257.29458794; Eh | |||
Int6a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1257.34675345; Eh | |||
Int7a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1257.38633291; Eh | |||
Int5a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1257.34591021; Eh | |||
Int4a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1754.55848972; Eh | |||
TSInt6a_Int7a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1257.34252725; Eh | |||
Int1a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -673.904179606; Eh | |||
Int3a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1754.57308100; Eh | |||
Int2a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31G* SDD GENECP | -1754.52088294; Eh |
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