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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Sep-2021 | reactant_TS_C4PWB | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1163.91028275; Eh | |||
 | 20-Sep-2021 | S1-T1_MECP2_B | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVP | -936.986097168; Eh | |||
 | 20-Sep-2021 | INT_C2P | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1087.45293884; Eh | |||
 | 20-Sep-2021 | 6a | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1087.44020178; Eh | |||
 | 20-Sep-2021 | T2-T1_MECP2_A | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVP | - | |||
 | 20-Sep-2021 | reactant_TS_C4PW | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1163.89874663; Eh | |||
 | 20-Sep-2021 | T2_5a | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | -937.084967244; Eh | |||
 | 20-Sep-2021 | S1_TS_PT | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD; TD-FC | DEF2TZVP | -937.085460250; Eh | |||
 | 20-Sep-2021 | TS_C2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVP | -1087.40457411; Eh | |||
 | 20-Sep-2021 | TS_C4PWB | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD | DEF2TZVP | -1163.86601066; Eh |
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