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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 24-Feb-2020 | /SupportingStructures/Benchmark/m06 Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(D,P) | -482.618647754; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/m06 TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D,P) | -558.966503009; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/m06 TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D,P) | -772.651353716; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/m06 TS2NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D,P) | -849.086753965; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/m06 TS2WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D,P) | -711.835861501; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/m06 TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D,P) | -635.405568359; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/m062x Benzanaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -345.453217531; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/m062x NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -213.710110806; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/m062x Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -76.4034997987; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/m062x Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -559.180059683; Eh |
Results 19521-19530 of 104510 (Search time: 0.011 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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