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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Nov-2022 | SCH3_C2-C6_35_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -2365.68151165; Eh | ||||
4-Jun-2018 | TS14-02F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2007.53031957; Eh | ||||
4-Jun-2018 | TS02-03 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2006.36996758; Eh | ||||
22-Nov-2022 | OCH3_C2_35_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1605.67899505; Eh | ||||
22-Nov-2022 | OCH3_C2-C5_33_TS_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | DEF2SVP | -1719.96222394; Eh | ||||
3-Aug-2018 | rev_TS_guaMe_2 | dos Passos Gomes, Gabriel | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RM062X | - | -686.704648052; Eh | ||||
3-Aug-2018 | rev_TS_Pcat | dos Passos Gomes, Gabriel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM062X | - | -835.798987518; Eh | ||||
3-Aug-2018 | rev_TS_TBD_ | dos Passos Gomes, Gabriel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -841.536499015; Eh | ||||
29-Jun-2018 | /upload/TBD B_TS_TBD | dos Passos Gomes, Gabriel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -841.537721311; Eh | ||||
4-Jun-2018 | TS04-01 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2007.56102131; Eh |
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- 267 C-H activation
- 153 Palladium
- 147 Density functional calculations
- 133 Homogeneous catalysis
- 133 Olefination
- 112 Reaction mechanisms
- 104 Iron
- 103 Sodium
- 100 Amides
- 87 Rhodium
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