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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 | 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 | 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-T2_MECP1_B | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | -937.092347740; Eh | ||||
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 | TS_C2PW | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1163.85455319; Eh | ||||
20-Sep-2021 | S0_5a | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | - | ||||
20-Sep-2021 | S1-T2_MECP2_A | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | -937.088744803; Eh |
Results 1-10 of 23 (Search time: 0.001 seconds).