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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Jan-2024 | im4-cis | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2466.42966873; Eh | ||||
8-Jan-2024 | im3-cis | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2466.42234456; Eh | ||||
8-Apr-2024 | /figureS2 12TS2EnoHTMP | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1530.68352648; Eh | ||||
8-Apr-2024 | /figureS1 1TS2Z | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.19906899; Eh | ||||
8-Apr-2024 | /figureS2 12TS2E | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1515.73713441; Eh | ||||
11-Apr-2024 | CargillTSbConf0AlMe2Cl_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1637.80888181; Eh | ||||
11-Apr-2024 | CargillTSbConf1AlMe2Cl_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1637.80888181; Eh | ||||
11-Apr-2024 | CargillTSbConf2AlMe2Cl_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1637.80613064; Eh | ||||
11-Apr-2024 | CargillTSbMeCl2_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -2058.15797224; Eh | ||||
28-Feb-2024 | TS3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1200.39889345; Eh |
Results 1381-1390 of 1450 (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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