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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Aug-2022 | /CCSD(T)_single_point_calculations cam-b3lyp | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCCSD | 6-311+G(D,P) | -18273.2873242; Eh | ||||
17-Aug-2022 | /CCSD(T)_single_point_calculations m06-2x | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCCSD | 6-311+G(D,P) | -18273.287748; Eh | ||||
17-Aug-2022 | /CCSD(T)_single_point_calculations b3lyp | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCCSD | 6-311+G(D,P) | -18273.2888825; Eh | ||||
17-Aug-2022 | /CCSD(T)_single_point_calculations blyp | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCCSD | 6-311+G(D,P) | -18273.2881636; Eh | ||||
17-Aug-2022 | t_C7Br7-_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UBLYP | 6-311+G(D,P) | -18285.7132542; 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 | ||||
26-Mar-2023 | /GROUP_B/Triplet 19H+-1,4-Diphosphorin_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -837.6646639; Eh | ||||
26-Mar-2023 | /GROUP_B/Singlet 19H+-1,4-Diphosphorin_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -837.789036; Eh | ||||
26-Mar-2023 | /GROUP_C/Triplet 21 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -2250.2789122; Eh |
Results 1-10 of 19 (Search time: 0.0 seconds).
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Subject
- 14 Heterocycles
- 14 Photophysics
- 5 Halogens
Method
- 7 RCAM-B3LYP
- 7 UCAM-B3LYP
- 4 RCCSD
- 1 UBLYP