Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2021 | Y7 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | ||||
9-Jan-2021 | RP1_-cuhfacac_ | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | ||||
9-Jan-2021 | RP3-cuhfacac | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | ||||
20-Jul-2022 | /Bach_iPr_system Bach_iPr_cis_lactone | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | GENECP | -4320.15502039; Eh | ||||
20-Jul-2022 | /Bach_iPr_system Bach_iPr_fragmentation | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | GENECP | -4320.13044882; Eh | ||||
20-Jul-2022 | /Bach_iPr_system Bach_iPr_cis_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | GENECP | -4320.08731113; Eh | ||||
20-Jul-2022 | /triplet_state Bach_iPr_TA_TS1_triplet | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | UB3LYP | GENECP | -4320.0069819; Eh | ||||
20-Jul-2022 | /Davies_Me Davies_Me_fragmentation | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | GEN | -4356.02467828; Eh | ||||
20-Jul-2022 | /Davies_Me Davies_Me_trans_TS2 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | GEN | -4355.98072568; Eh | ||||
20-Jul-2022 | /Davies_Me Davies_Me_cis_TS2 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | GEN | -4355.97960840; Eh |
Results 121-130 of 149 (Search time: 0.001 seconds).
Discover
Subject
- 123 Copper
- 26 C-H activation
- 26 Carbenes
- 22 Lactones
Program name
- 149 Gaussian
Calculation type