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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Mar-2023 | /substituent_effect TS3C4_CF3(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -6461.54629083; Eh | ||||
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 2_ts1c5_FFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3058.02480976; Eh | ||||
5-Oct-2022 | /template-3/ts1/c5 3_ts1c5_FFINA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3058.02384541; Eh | ||||
5-Oct-2022 | /template-3/ts1/c5 8_ts1c5_BBINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | DEF2SVP GEN DEF2TZVPP | -3061.4525494; Eh | ||||
5-Oct-2022 | /template-3/ts1/c5 6_ts1c5_FBINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3058.01858340; Eh | ||||
5-Oct-2022 | /template-3/ts1/c5 7_ts1c5_BBINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3058.02596707; Eh | ||||
5-Oct-2022 | /template-3/ts1/c5 4_ts1c5_BFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3058.02907417; Eh | ||||
5-Oct-2022 | /template-3/ts1/c5 5_ts1c5_BFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | GEN | -3058.01947136; Eh | ||||
5-Oct-2022 | /template-3/ts1/c5 10_ts1c5_BBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN DEF2TZVPP | -3061.4505035; Eh |
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- 153 Palladium
- 133 Olefination
- 83 Rhodium
- 65 C-C activation
- 38 Arynes
- 38 DFT
- 38 Homogeneous catalysis
- 26 Carbenes
- 26 Lactones
- 18 Catellani Reaction
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