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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF I5Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2241.83293166; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF I4Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2241.80082950; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/explicit-noncoordinating-THF 1Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1194.41958009; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF I2Co-SMD | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1690.27358683; Eh | |||
| 23-Dec-2023 | /FeTMP2_pathways/pathway_in_benzene I6b | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -3247.27501263; Eh | |||
| 23-Dec-2023 | /FeTMP2_pathways/pathway_in_benzene I7b | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -3247.32911624; Eh | |||
| 23-Dec-2023 | /FeTMP2_pathways/pathway_in_benzene TS3b | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -3247.27632567; Eh | |||
| 4-Jan-2024 | /FeTMP2_pathways/no-explicit-THF 2Fe-nonet | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2519.05366993; Eh |
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