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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_Ph Davies_Ph_CT_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -4547.71118061; Eh | ||||
20-Jul-2022 | /fDavies_Ph fDavies_Ph_fragmentation | Guo, Wentao | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | GENECP | -14577.9156360; Eh | ||||
20-Jul-2022 | /fDavies_Ph fDavies_Ph_cis_lactone | Guo, Wentao | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | GENECP | -14577.9435546; Eh | ||||
20-Jul-2022 | /fDavies_Ph fDavies_Ph_CA_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -14577.8586183; Eh | ||||
20-Jul-2022 | /fDavies_Ph fDavies_Ph_CT_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -14577.8685222; Eh | ||||
20-Jul-2022 | /fDavies_Ph fDavies_Ph_CT_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -14577.8788407; Eh | ||||
20-Jul-2022 | /fDavies_Ph fDavies_Ph_SM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -14577.8882695; Eh | ||||
20-Jul-2022 | /Davies_Ph Davies_Ph_CA_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -4547.70312870; Eh | ||||
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TA_TS1_CBr3 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | GENECP | -9500.95671670; Eh | ||||
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TA_TS1_Cl | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2208.85244919; Eh |
Results 41-50 of 157 (Search time: 0.002 seconds).
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Subject
- 149 C-H activation
- 149 Rhodium
- 92 C-C activation
- 57 Carbenes
- 57 Lactones
Calculation type