Browsing by Author Borowski, Tomasz
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Sep-2021 | INT_OOH | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | - | ||||
30-Oct-2017 | M0 | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | ||||
30-Oct-2017 | M0_Orca | Borowski, Tomasz | Orca; 3.0.3; RELEASE | Single point | DFT | SV(P) | -2862.45069923; Eh | ||||
30-Oct-2017 | M1 | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | ||||
30-Oct-2017 | M1_Orca | Borowski, Tomasz | Orca; 3.0.2; RELEASE | Single point | DFT | SV(P) | -3892.11734351; Eh | ||||
30-Oct-2017 | M2 | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | ||||
30-Oct-2017 | M2_Orca | Borowski, Tomasz | Orca; 3.0.3; RELEASE | Single point | DFT | SV(P) | -3739.35147842; Eh | ||||
30-Oct-2017 | M3 | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | ||||
30-Oct-2017 | M3_Orca | Borowski, Tomasz | Orca; 3.0.2; RELEASE | Single point | DFT | SV(P) | -3303.10200513; Eh | ||||
30-Oct-2017 | M4 | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | ||||
30-Oct-2017 | M4_Orca | Borowski, Tomasz | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | SV(P) | -3474.06592902; Eh | ||||
20-Sep-2021 | O2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVP | - | ||||
20-Sep-2021 | P | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD | DEF2TZVP | -1087.59078926; Eh | ||||
12-Dec-2023 | P | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -368.9709642; 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 | reactant_TS_C2PWB | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1163.89927879; 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 | reactant_TS_C4PWB | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1163.91028275; Eh | ||||
12-Dec-2023 | S | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -427.8132754; Eh | ||||
20-Sep-2021 | S0_5 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -937.113136741; Eh |