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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Nov-2020 | /DPC/re-position CAS_DPC_re-position_TSprim_OH | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -113.0414472; Eh | |||
 | 2-Nov-2020 | /DPC/re-position CAS_DPC_re-position_Pprim_OH | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -101.0602341; Eh | |||
 | 2-Nov-2020 | /DPC/direct CAS_DPC_direct_P_OH | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -81.2517094; Eh | |||
 | 2-Nov-2020 | /DPC/direct CAS_DPC_direct_ES | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -267.1498079; Eh |
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