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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Mar-2023 | /GROUP_B/Singlet 9H+-Pyrazine_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -264.5947576; Eh | ||||
26-Mar-2023 | /GROUP_B/Singlet 17-1,4-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -230.7192751; Eh | ||||
26-Mar-2023 | /GROUP_B/Singlet 18-1,3-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -230.7128892; Eh | ||||
26-Mar-2023 | /GROUP_B/Singlet 19-1,4-Diphosphorin | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -837.4772594; Eh |
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Subject
- 20 Halogens
- 14 Heterocycles
- 14 Photophysics
Method
- 12 RBLYP
- 7 RCAM-B3LYP
- 7 UCAM-B3LYP
- 4 RCCSD
- 4 UBLYP