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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/mono_HFIP int1_BFONON_HFIP | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3283.78806615; Eh | ||||
5-Oct-2022 | /template-3/no_MCP_strain ts1_noMCP | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2498.94336907; Eh | ||||
5-Oct-2022 | /template-3/no_CN ts1_noCN_FFONOA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RMN15 | GEN | -3057.99329800; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c5 ts1_FBONIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2859.85406954; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c5 ts1_BBONIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2859.85090079; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c4 ts1c4_FFONIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN DEF2TZVPP | -2863.0350852; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c6 ts1c6_FBONIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN DEF2TZVPP | -2863.0363154; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c7 ts1c7_BFONIN_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN DEF2TZVPP | -2863.0224868; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c5 ts1_FBIAIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN DEF2TZVPP | -2863.0376342; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c5 ts1_FFOAIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2859.85906410; Eh |
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- 470 C-H activation
- 285 Olefination
- 185 Arynes
- 185 DFT
- 185 Homogeneous catalysis