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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 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 | s_C6I6+2_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | SDD 6-311+G(D,P) GEN | -296.158062966; Eh | ||||
17-Aug-2022 | D7h_s_C7Br7-_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -18285.6945484; 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 | ||||
17-Aug-2022 | D7h_t_C7Br7-_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBLYP | 6-311+G(D,P) | -18285.6835400; Eh | ||||
17-Aug-2022 | s_C7Br7+3_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -18284.3982333; Eh | ||||
17-Aug-2022 | t_C7Br7+3__BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBLYP | 6-311+G(D,P) | -18284.3771105; Eh | ||||
17-Aug-2022 | C2_t_C7Br7+3_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBLYP | 6-311+G(D,P) | -18284.3770665; Eh |
Results 11-20 of 34 (Search time: 0.001 seconds).
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- 20 Halogens
- 14 Heterocycles
- 14 Photophysics
Calculation type
Method
- 12 RBLYP
- 7 RCAM-B3LYP
- 7 UCAM-B3LYP
- 4 RCCSD
- 4 UBLYP