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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Mar-2023 | /GROUP_A/Triplet 2-Phosphorine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -534.670318; Eh | ||||
21-Mar-2023 | /GROUP_A/Triplet 5-Pyrylium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -268.1912496; Eh | ||||
21-Mar-2023 | /GROUP_B/Singlet 9-Pyrazine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -264.2516565; Eh | ||||
21-Mar-2023 | /GROUP_B/Singlet 7-Pyridazine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -264.2209043; Eh | ||||
26-Mar-2023 | /GROUP_C/Singlet 21 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -2250.2715247; Eh | ||||
26-Mar-2023 | /GROUP_C/Singlet 20 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -1907.9842999; Eh | ||||
21-Mar-2023 | /GROUP_A/Singlet 4-Silaphenyl_Anion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -482.9708305; Eh | ||||
21-Mar-2023 | /GROUP_A/Singlet 3-Phenyl_Anion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -231.5195024; Eh | ||||
21-Mar-2023 | /GROUP_A/Singlet 6-Thiopyrylium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -268.4040382; Eh | ||||
21-Mar-2023 | /GROUP_A/Triplet 1-Pyridine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -248.0550167; Eh |
Results 31-40 of 64 (Search time: 0.001 seconds).
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Subject
- 19 Aromaticity
- 14 Heterocycles
- 14 Photophysics
- 5 Halogens
Method
- 34 RCAM-B3LYP
- 23 UCAM-B3LYP
- 9 TD-FC
- 4 RCCSD
- 2 RB3LYP
- 1 UBLYP