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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3-Feb-2025 | /triplet_(3npi_)_states 9-5MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -225.974037; Eh | ||||
| 3-Feb-2025 | /singlet_(S_0)_states 14-5MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -258.153304; Eh | ||||
| 3-Feb-2025 | /triplet_(3npi_)_states 1-Pyridine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -248.0550167; Eh | ||||
| 3-Feb-2025 | /triplet_(3npi_)_states 7-6MR_carbene_analog(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -499.4975912; Eh | ||||
| 3-Feb-2025 | /triplet_(3npi_)_states 6-6MR_carbene_analog(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -264.4853406; Eh | ||||
| 3-Feb-2025 | /triplet_(3npi_)_states 14-5MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -258.0307462; Eh | ||||
| 3-Feb-2025 | /triplet_(3npi_)_states 3-6MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -248.0612535; Eh | ||||
| 3-Feb-2025 | /triplet_(3npi_)_states 19-3MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -115.2025207; Eh | ||||
| 3-Feb-2025 | /singlet_(S_0)_states 11-5MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -242.1717372; Eh | ||||
| 3-Feb-2025 | /singlet_(S_0)_states 19-3MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -115.3180846; Eh |
Results 361-370 of 370 (Search time: 0.001 seconds).
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Subject
Method
- 167 RB3LYP
- 167 RwB97XD
- 37 UB3LYP
- 37 UwB97XD
- 30 RCAM-B3LYP
- 30 UCAM-B3LYP
- 12 RBLYP
- 4 RCCSD
- 4 UBLYP