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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 5-Oct-2022 | /sm silver_acetate | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -749.614004004; Eh | |||
![]() | 5-Oct-2022 | /sm MPAA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -436.255010436; Eh | |||
![]() | 5-Oct-2022 | /sm HOAc | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -228.644532976; Eh | |||
![]() | 5-Oct-2022 | /sm ACN | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -132.469959393; Eh | |||
![]() | 5-Oct-2022 | /template-1/ts1/c4 ts1c4_FBIAIN_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN | -2781.39483894; Eh | |||
![]() | 5-Oct-2022 | /template-1/ts1/c6 ts1c6_FBIAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN | -2781.40479464; Eh | |||
![]() | 5-Oct-2022 | /template-1/ts1/c4 ts1c4_BFINIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN | -2781.39556363; Eh | |||
![]() | 5-Oct-2022 | /template-1/ts1/c7 ts1c6_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN | -2781.39301891; Eh | |||
![]() | 5-Oct-2022 | /template-1/ts1/c3 ts1c3_FBININ_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN | -2781.39426403; Eh | |||
![]() | 5-Oct-2022 | /template-1/ts1/c4 ts1c4_FFINIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN DEF2TZVPP | -2784.4777618; Eh |
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Subject
- 157 Olefination
Method
- 12 RB3LYP