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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 | ||||
14-Feb-2023 | CAM-B3LYP_complex_l132 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | LANL2DZ DEF2TZVP GEN | -2434.5357922; Eh | ||||
14-Feb-2023 | CAM-B3LYP_complex_l95 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | LANL2DZ DEF2TZVP GEN | -2355.9078095; Eh | ||||
14-Feb-2023 | B3LYP_complex_l132 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-311++G(D,P) GEN | -2435.3786735; Eh | ||||
14-Feb-2023 | B3LYP_complex_l95 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-311++G(D,P) GEN | -2356.6989743; Eh | ||||
21-Mar-2023 | /GROUP_B/Triplet 14-Pyridine_anion(4-C-1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -247.4913845; Eh |
Results 1-10 of 64 (Search time: 0.001 seconds).
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Subject
- 19 Aromaticity
- 14 Heterocycles
- 14 Photophysics
- 5 Halogens
Program name
- 64 Gaussian
Method
- 34 RCAM-B3LYP
- 23 UCAM-B3LYP
- 9 TD-FC
- 4 RCCSD
- 2 RB3LYP
- 1 UBLYP