Browsing by Subject CO releasing molecule
Showing results 21 to 40 of 66
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Sep-2021 | S0_5 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -937.113136741; Eh | ||||
20-Sep-2021 | S0_5a | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | - | ||||
20-Sep-2021 | S0_TS_NH | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UwB97XD | DEF2TZVP | - | ||||
20-Sep-2021 | S0_TS_PT | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | - | ||||
20-Sep-2021 | S1-T1_MECP2_A | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | -937.064354316; 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 | S1-T2_MECP1_A | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | -937.092347740; 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_MECP2_A | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | -937.088744803; Eh | ||||
20-Sep-2021 | S1-T2_MECP2_B | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | -937.088744803; Eh | ||||
20-Sep-2021 | S1_5 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | -937.105189592; 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 | S1_INT_OH | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | - | ||||
20-Sep-2021 | S1_INT_OOH | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | - | ||||
20-Sep-2021 | S1_TS_C2O | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | - | ||||
20-Sep-2021 | S1_TS_C4O | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | - | ||||
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 | T1_5a | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVP | -937.054715345; Eh | ||||
20-Sep-2021 | T1_6a | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | - |