Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Apr-2024 | Synth38ts_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1228.86003688; Eh | ||||
28-Feb-2024 | TS-RE_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1137.94209932; Eh | ||||
28-Feb-2024 | TS-RE | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1333.11500618; Eh | ||||
28-Feb-2024 | TS2_AA | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.76168182; Eh | ||||
28-Feb-2024 | TS2_A | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.77735789; Eh | ||||
28-Feb-2024 | TS2_B | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.76602441; Eh | ||||
28-Feb-2024 | TS2_C | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.74202605; Eh | ||||
28-Mar-2024 | /benchmark TS1_b3lyp | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | 6-31G(D,P) | -772.778957220; Eh | ||||
28-Mar-2024 | TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X | 6-31G(D,P) | -772.392133399; 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 |
Results 1341-1350 of 1388 (Search time: 0.017 seconds).
Discover
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
- next >