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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Feb-2024 | TS7 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1525.65211560; Eh | ||||
28-Feb-2024 | TS6 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1525.64903168; Eh | ||||
28-Feb-2024 | TS5 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1296.69857219; Eh | ||||
7-Apr-2024 | TS5_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1101.50446323; Eh | ||||
7-Apr-2024 | TS2_BB | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.76845038; Eh | ||||
7-Apr-2024 | TS2_CC | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.70790193; Eh | ||||
28-Mar-2024 | TS3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X | 6-31G(D,P) | -815.080408078; Eh | ||||
28-Mar-2024 | TS5 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X | 6-31G(D,P) | -815.054706022; Eh | ||||
28-Mar-2024 | TS4 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X | 6-31G(D,P) | -815.068437805; Eh | ||||
28-Mar-2024 | TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X | 6-31G(D,P) | -815.093113887; Eh |
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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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