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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/ts2_t2 ts2_c1_BFINIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3204.99452421; Eh | |||
![]() | 5-Oct-2022 | /template-2/ts2_t2 ts2_c4_BFINIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3204.99121637; Eh | |||
![]() | 5-Oct-2022 | /template-2/ts4_t2 ts4_BFINIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3204.97978131; Eh | |||
![]() | 5-Oct-2022 | /template-2/int1 1_BFONON | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.08951149; Eh | |||
![]() | 5-Oct-2022 | /template-2/ts3_t2 ts3 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | GEN | -3204.99923705; Eh | |||
![]() | 5-Oct-2022 | /template-2/int1 3_FBONON | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP GEN | -2297.08960823; Eh | |||
![]() | 5-Oct-2022 | /template-2/int1 2_FFONON | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN DEF2TZVPP | -2299.7318179; Eh | |||
![]() | 5-Oct-2022 | /template-2/int1 5_BBINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.10234676; Eh | |||
![]() | 5-Oct-2022 | /template-2/int1 4_BFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.10389249; Eh | |||
![]() | 5-Oct-2022 | /template-2/int1 6_FFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.09573829; Eh |
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Subject
- 278 Olefination
Method
- 12 RB3LYP