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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_C2PW | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD | DEF2TZVP | -1163.90326700; Eh | |||
 | 20-Sep-2021 | INT_OO | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1087.44742393; Eh | |||
 | 20-Sep-2021 | T2-T1_MECP2_A | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVP | - | |||
 | 20-Sep-2021 | O2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVP | - | |||
 | 20-Sep-2021 | S1-T2_MECP1_A | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | -937.092347740; Eh | |||
 | 20-Sep-2021 | T2-T1_MECP1_B | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | -937.095978225; Eh | |||
 | 20-Sep-2021 | T2_TS_PT | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD; TD-FC | DEF2TZVP | -937.081924664; 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 | T1_5 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVP | -937.037185204; Eh | |||
 | 20-Sep-2021 | S0_5 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -937.113136741; Eh |
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