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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3-Feb-2025 | /singlet_(S_0)_states 10-5MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -226.0977532; Eh | ||||
| 3-Feb-2025 | /singlet_(S_0)_states 9-5MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -226.1308831; 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 7-6MR_carbene_analog(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | 6-311+G(D,P) | -499.579948652; Eh | ||||
| 3-Feb-2025 | /singlet_(S_0)_states 6-6MR_carbene_analog(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -264.5947581; Eh | ||||
| 3-Feb-2025 | /singlet_(S_0)_states 5-6MR_carbene_analog(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -234.872914; Eh | ||||
| 3-Feb-2025 | /singlet_(S_0)_states 3-6MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -248.1188419; Eh | ||||
| 3-Feb-2025 | /singlet_(S_0)_states 2-6MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -248.144214; Eh | ||||
| 3-Feb-2025 | /singlet_(S_0)_states 4-6MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -248.1174545; Eh | ||||
| 3-Feb-2025 | /singlet_(S_0)_states 1-Pyridine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -248.2131081; Eh |
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Subject
- 46 Carbenes
- 46 Photochemistry
- 14 Photophysics
Method
- 30 RCAM-B3LYP
- 30 UCAM-B3LYP