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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Apr-2024 | TS5 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G(D,P) | -920.708164478; Eh | ||||
7-May-2024 | c5ab-sbf | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1689.34991840; Eh | ||||
7-May-2024 | c3ab4 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1084.72683855; Eh | ||||
7-May-2024 | c5ab3 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1084.70737789; Eh | ||||
8-Apr-2024 | /figure_1 1TS1LiE | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1463.46570269; Eh | ||||
8-Apr-2024 | /figureS1 1I2Z | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.19565468; Eh | ||||
8-Apr-2024 | /figureS3 12TS2Z | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1515.73051591; Eh | ||||
28-Mar-2024 | /benchmark TS1_mpw1pw91 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UmPW1PW91 | 6-31G(D,P) | -772.569484865; Eh | ||||
28-Mar-2024 | /benchmark TS1_wb97xd | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) | -772.512979475; Eh | ||||
28-Mar-2024 | /benchmark TS1_pbe0 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) | -771.893751218; Eh |
Results 1361-1370 of 1450 (Search time: 0.003 seconds).
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Subject
- 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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