Browsing by Author Iglesias-Reguant, Alex
Showing results 1 to 13 of 13
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | C6F5Br_D | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | - | AUG-CC-PVDZ GEN | -2464.66539231; Eh | |||
 | 23-Apr-2022 | C6F5Br_D_abs | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | TD-FC | AUG-CC-PVDZ GEN | -2464.6653923; Eh | |||
 | 23-Apr-2022 | C6F5Br_D_ES | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | TD-FC | AUG-CC-PVDZ GEN | -2464.65452434; Eh | |||
 | 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 | C6F5Cl_D | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | - | AUG-CC-PVDZ GEN | -2507.49116240; Eh | |||
 | 23-Apr-2022 | C6F5Cl_D_abs | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | TD-FC | AUG-CC-PVDZ GEN | -2507.4911624; Eh | |||
 | 23-Apr-2022 | C6F5Cl_D_ES | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | TD-FC | AUG-CC-PVDZ GEN | -2507.48245091; Eh | |||
 | 23-Apr-2022 | C6F5I | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | - | AUG-CC-PVDZ GEN | -1022.20939633; Eh | |||
 | 23-Apr-2022 | C6F5I_D | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | - | AUG-CC-PVDZ GEN | -2342.37484654; Eh | |||
 | 23-Apr-2022 | C6F5I_D_abs | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | TD-FC | AUG-CC-PVDZ GEN | -2342.3748465; Eh | |||
 | 23-Apr-2022 | C6F5I_D_ES | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | TD-FC | AUG-CC-PVDZ GEN | -2342.36200798; Eh | |||
 | 23-Apr-2022 | host_molecule_(D) | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | - | AUG-CC-PVDZ GEN | -1320.15124474; Eh |