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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -76.4180817126; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd TS2WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -712.094296777; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -559.267525846; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -559.201735176; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -213.768332517; Eh |
Results 1131-1135 of 1135 (Search time: 0.002 seconds).
Discover
Subject
- 513 Homogeneous catalysis
- 493 Reaction mechanisms
- 469 Alcohols
- 469 Carbon dioxide fixation
- 447 Aluminum
- 447 Cyclic carbonates
- 447 Epoxy-alcohols
- 447 Glycidol
- 447 IR spectroscopy
- 447 NMR spectroscopy
- next >