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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Oct-2022 | /template-2/int2 int2_BFONIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2859.86445421; Eh | |||
 | 5-Oct-2022 | /template-1/ts1/c5 ts1_FFIAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2781.40535249; Eh | |||
 | 5-Oct-2022 | /template-1/ts1/c5 ts1_FFINIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2781.39658323; Eh | |||
 | 5-Oct-2022 | /template-1/ts1/c5 ts1_FFONIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2781.39963770; Eh | |||
 | 5-Oct-2022 | /template-1/ts1/c5 ts1_FBONIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2781.39895738; Eh | |||
 | 5-Oct-2022 | /sm palladium_acetate_trimer | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -1751.58724154; Eh | |||
 | 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 |
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Subject
- 278 Olefination
Method
- 12 RB3LYP