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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 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 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 | /triplet_(3npi_)_states 5-6MR_carbene_analog(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -234.8545833; Eh | ||||
| 3-Feb-2025 | /triplet_(3npi_)_states 4-6MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -248.0739321; Eh | ||||
| 3-Feb-2025 | /triplet_(3npi_)_states 2-6MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -248.0625633; 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 | /singlet_(S_0)_states 22-3MR_carbene_analog_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -366.8000059; Eh | ||||
| 3-Feb-2025 | /singlet_(S_0)_states 23-3MR_carbene_analog_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -418.3817208; 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 | /singlet_(S_0)_states 20-3MR_carbene_analog_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -102.0993429; Eh |
Results 31-40 of 60 (Search time: 0.001 seconds).
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Subject
- 46 Carbenes
- 46 Photochemistry
- 14 Photophysics
Method
- 30 RCAM-B3LYP
- 30 UCAM-B3LYP