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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-May-2024 | c3ab-co3a-cp | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) GEN | -1939.30911743; Eh | ||||
7-May-2024 | c3ab-cmdb-cp | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) GEN | -1939.33492029; Eh | ||||
7-May-2024 | c5ab-sbf-cp-ts | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1885.92686536; Eh | ||||
7-May-2024 | c5ab-cmdb-ts | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1545.10745533; Eh | ||||
7-May-2024 | c5ab-co3b | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1742.74200207; Eh | ||||
7-May-2024 | c5ab-co3a | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1742.74200211; Eh | ||||
7-May-2024 | c3ab-co3b | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1742.73557633; Eh | ||||
7-May-2024 | c5ab-co3c | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1742.73806225; Eh | ||||
7-May-2024 | c3ab-co3a | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1742.73556608; Eh | ||||
11-Apr-2024 | Cargill2ndTSaHb_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -855.618515046; Eh |
Results 1321-1330 of 1449 (Search time: 0.002 seconds).
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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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