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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 17-5MR_carbene_analog_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -477.4728309; Eh | |||
 | 3-Feb-2025 | /triplet_(3npi_)_states 15-5MR_carbene_analog_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -212.8387905; Eh | |||
 | 3-Feb-2025 | /triplet_(3npi_)_states 16-5MR_carbene_analog_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -242.3144903; 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 13-5MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -258.0220817; Eh | |||
 | 3-Feb-2025 | /triplet_(3npi_)_states 11-5MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -242.0126236; Eh | |||
 | 3-Feb-2025 | /triplet_(3npi_)_states 12-5MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -241.9956454; Eh | |||
 | 3-Feb-2025 | /triplet_(3npi_)_states 10-5MR_carbene_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -225.9634755; 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 8-6MR_carbene_analog(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -551.1028607; Eh |
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Subject
- 46 Carbenes
- 46 Photochemistry
- 14 Photophysics
Method
- 30 RCAM-B3LYP
- 30 UCAM-B3LYP