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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Dec-2021 | TS(3Aexo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7171853; Eh | |||
 | 15-Dec-2021 | TS(2Bexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7378946; Eh | |||
 | 15-Dec-2021 | TS(1Aendo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.6261746; 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 | |||
 | 30-Jan-2022 | moss_c1_0_5_inp | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | frq_c4_0_1_inp | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 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 | 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 | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | - | AUG-CC-PVDZ GEN | -2507.49116240; Eh | |||
 | 15-Dec-2021 | TS(3Aendo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVDZ | -1769.1541978; Eh |
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Date issued
- 12 2023