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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jul-2022 | /Davies_Me Davies_Me_cis_lactone | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | GEN | -4356.04632807; Eh | ||||
20-Jul-2022 | /Davies_Me Davies_Me_SM | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | GEN | -4355.98891911; Eh | ||||
20-Jul-2022 | /Davies_Ph Davies_Ph_trans_lactone | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GENECP | -4547.78603887; Eh | ||||
20-Jul-2022 | /Davies_Ph Davies_Ph_trans_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | GENECP | -4547.72387225; Eh | ||||
20-Jul-2022 | /Davies_Ph Davies_Ph_TA_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | GENECP | -4547.70477871; Eh | ||||
20-Jul-2022 | /Davies_Ph Davies_Ph_TT_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | GENECP | -4547.71836310; Eh | ||||
20-Jul-2022 | /Davies_Ph Davies_Ph_TA_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | GENECP | -4547.70477871; Eh | ||||
20-Jul-2022 | /Davies_Ph Davies_Ph_TT_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | GENECP | -4547.71836310; Eh | ||||
20-Jul-2022 | /triplet_state Bach_iPr_CA_TS1_triplet | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | UB3LYP | GENECP | -4319.9902614; Eh |
Results 141-149 of 149 (Search time: 0.001 seconds).
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Subject
- 123 Copper
- 26 C-H activation
- 26 Carbenes
- 22 Lactones
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- 149 Gaussian
Calculation type