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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 template-3 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | GEN | -2226.63325764; Eh | ||||
5-Oct-2022 | /sm template-1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RMN15 | DEF2TZVPP | -1952.22174; Eh | ||||
5-Oct-2022 | /sm template-2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RMN15 | DEF2TZVPP | -2030.7784887; Eh | ||||
5-Oct-2022 | /sm quinoline | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -401.091642987; Eh | ||||
5-Oct-2022 | /template-1/ts1/c5 ts1_FFOAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | GEN | -2781.39868353; Eh | ||||
5-Oct-2022 | /template-1/ts1/c5 ts1_BBINIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2781.39899034; 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 | ||||
5-Oct-2022 | /template-1/ts1/c4 ts1c4_FFIAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN DEF2TZVPP | -2784.4770445; Eh | ||||
5-Oct-2022 | /template-1/ts1/c4 ts1c4_BFOAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2781.39092810; Eh |
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- 334 C-H activation
- 285 Palladium
- 49 Catellani Reaction
- 49 Cobalt