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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Sep-2021 | TS_C4P | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD | DEF2TZVP | -1087.37844519; Eh | |||
 | 20-Sep-2021 | H2O2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD | DEF2TZVP | -151.574618887; Eh | |||
 | 20-Sep-2021 | S1_5a | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD; TD-FC | DEF2TZVP | -937.088191785; Eh | |||
 | 20-Sep-2021 | TS_C4PWB | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD | DEF2TZVP | -1163.86601066; Eh | |||
 | 20-Sep-2021 | reactant_TS_C2PW | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD | DEF2TZVP | -1163.90326700; 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 | TS_C4PW | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD | DEF2TZVP | -1163.85726345; Eh | |||
 | 20-Sep-2021 | INT_C4P | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD | DEF2TZVP | -1087.44313805; Eh | |||
 | 20-Sep-2021 | TS_C2P | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD | DEF2TZVP | -1087.38075401; Eh |
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