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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Oct-2017 | M1_Orca | Borowski, Tomasz | Orca; 3.0.2; RELEASE | Single point | DFT | SV(P) | -3892.11734351; Eh | |||
 | 30-Oct-2017 | M0_Orca | Borowski, Tomasz | Orca; 3.0.3; RELEASE | Single point | DFT | SV(P) | -2862.45069923; Eh | |||
 | 6-Nov-2017 | 3bis_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 6-Nov-2017 | TS39_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | M0 | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | 11_Ni_update | Borowski, Tomasz | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | -2796.45501746; Eh | |||
 | 6-Nov-2017 | TS3bis7_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 6-Nov-2017 | 11_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | M3 | 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 |
Results 1-10 of 165 (Search time: 0.0 seconds).