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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-3/ts1/c5 1_ts1c5_FBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3058.01975780; Eh | |||
![]() | 5-Oct-2022 | /template-3/ts1/c5 14_ts1c5_BBIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN DEF2TZVPP | -3061.450836; Eh | |||
![]() | 5-Oct-2022 | /template-3/ts1/c5 16_ts1c5_BBOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN DEF2TZVPP | -3061.4486698; Eh | |||
![]() | 5-Oct-2022 | /template-3/ts1/c5 13_ts1c5_FBIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3058.02671810; Eh | |||
![]() | 5-Oct-2022 | /template-3/ts1/c5 12_ts1c5_BFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | GEN | -3058.01847682; Eh | |||
![]() | 5-Oct-2022 | /template-3/ts1/c5 15_ts1c5_FFIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | GEN | -3058.03225996; Eh | |||
![]() | 5-Oct-2022 | /template-3/ts1/c6 ts1c6_BFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3058.02358075; Eh | |||
![]() | 5-Oct-2022 | /template-3/ts1/c4 66_FFIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP GEN | -3058.02336799; Eh | |||
![]() | 5-Oct-2022 | /template-3/ts1/c4 1_FFIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP GEN | -3058.02137764; Eh | |||
![]() | 5-Oct-2022 | /template-3/ts1/c4 ts1c4_c5_BFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3058.01500045; Eh |
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- 285 C-H activation
- 285 Olefination