Browsing by Subject CO releasing molecule
Showing results 41 to 60 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 | T1_INT_C2P | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | - | |||
 | 20-Sep-2021 | T1_INT_OH | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | - | |||
 | 20-Sep-2021 | T1_INT_OOH | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | - | |||
 | 20-Sep-2021 | T1_S0_MECP2_A | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | - | |||
 | 20-Sep-2021 | T1_S0_MECP2_B | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVP | - | |||
 | 20-Sep-2021 | T1_TS_NH | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | - | |||
 | 20-Sep-2021 | T1_TS_OO | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | - | |||
 | 20-Sep-2021 | T1_TS_PT | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | UwB97XD | DEF2TZVP | -937.032383120; Eh | |||
 | 20-Sep-2021 | T2-T1_MECP1_A | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVP | -937.020085609; 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-T1_MECP2_A | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVP | - | |||
 | 20-Sep-2021 | T2-T1_MECP2_B | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | - | |||
 | 20-Sep-2021 | T2_5 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | -937.103155752; 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 | T2_TS_PT | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD; TD-FC | DEF2TZVP | -937.081924664; 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_C2B | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVP | -1087.40637505; Eh | |||
 | 20-Sep-2021 | TS_C2P | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD | DEF2TZVP | -1087.38075401; Eh | |||
 | 20-Sep-2021 | TS_C2PW | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1163.85455319; Eh | |||
 | 20-Sep-2021 | TS_C2PWB | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1163.85383830; Eh |