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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(2Bendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.739152; Eh | |||
 | 15-Dec-2021 | TS(1Bexo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.6638334; Eh | |||
 | 30-Jan-2022 | opt_c1_0_5_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 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 | 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 | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | - | AUG-CC-PVDZ GEN | -2464.66539231; Eh | |||
 | 23-Apr-2022 | C6F5I_D | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | - | AUG-CC-PVDZ GEN | -2342.37484654; 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 | |||
 | 30-Jan-2022 | opt_c2-bu4n_0_4_inp | Swart, Marcel | ADF; 2019; 307 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c1ox_1_6_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |
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Date issued
- 12 2023