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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Apr-2022 | C6F5Cl | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | - | AUG-CC-PVDZ GEN | -1187.33482878; Eh | ||||
23-Apr-2022 | C6F5Br | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | - | AUG-CC-PVDZ GEN | -1144.50413434; Eh | ||||
23-Apr-2022 | C6F5I | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | - | AUG-CC-PVDZ GEN | -1022.20939633; Eh |
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- 6 TD-FC