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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | s_C7Br7+3_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -18284.3982333; Eh | |||
 | 14-Feb-2023 | Optimization_H_complex_l132 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | LANL2DZ DEF2TZVP GEN | -2435.14781593; Eh | |||
 | 14-Feb-2023 | Optimization_H_complex_l95 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | LANL2DZ DEF2TZVP GEN | -2356.51104972; Eh |
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Subject
- 12 Aromaticity
- 12 Halogens
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