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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-May-2023 | D-C6F5I | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | AUG-CC-PVDZ GEN | -2342.37484654; Eh | |||
 | 2-Aug-2023 | tBuPh_C5_OH_MeOH | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DGDZVP | -5092.81932019; Eh | |||
 | 2-Aug-2023 | tBuPh_C5_OH_MeOH_C70 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | - | |||
 | 2-Aug-2023 | hbtp_scholl_pp_opt | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -1612.15474067; Eh | |||
 | 2-Aug-2023 | hbtp_scholl_pm_opt | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -1612.15052890; Eh | |||
 | 2-Aug-2023 | hbtp_ox_p_opt | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -1688.45806394; Eh | |||
 | 18-Oct-2023 | A5 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3060.33799171; Eh | |||
| 18-Oct-2023 | 1a | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1160.79568426; Eh | |||
| 18-Oct-2023 | A3prim | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.85053876; Eh | |||
| 18-Oct-2023 | Wilkinson1P | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -1606.90707037; Eh |
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Date issued
- 4 2023