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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_trans_lactone | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -4320.15938303; Eh | ||||
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 | /Bach_iPr_system Bach_iPr_SM | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1760.04747621; 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 | /Bach_eth_system Bach_eth_fragmentation | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -4280.81033971; Eh |
Results 171-180 of 348 (Search time: 0.001 seconds).
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- 175 C-H activation
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- 348 Gaussian
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