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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 | |||
 | 30-Oct-2017 | M4_Orca | Borowski, Tomasz | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | SV(P) | -3474.06592902; Eh | |||
 | 30-Oct-2017 | M2_Orca | Borowski, Tomasz | Orca; 3.0.3; RELEASE | Single point | DFT | SV(P) | -3739.35147842; Eh | |||
 | 30-Oct-2017 | M3_Orca | Borowski, Tomasz | Orca; 3.0.2; RELEASE | Single point | DFT | SV(P) | -3303.10200513; Eh | |||
 | 12-Mar-2026 | I_B3LYP | Borowski, Tomasz | Orca; 6.1.0; RELEASE | Single point | DFT | def2-TZVP; CPCM(water) | -5132.48485151667228; Eh | |||
 | 12-Mar-2026 | IIA_B3LYP | Borowski, Tomasz | Orca; 6.1.0; RELEASE | Single point | DFT | def2-TZVP; CPCM(water) | -5132.46846035367344; Eh | |||
 | 12-Mar-2026 | IIIA_B3LYP | Borowski, Tomasz | Orca; 6.1.0; RELEASE | Single point | DFT | def2-TZVP; CPCM(water) | -5132.46840748744580; Eh | |||
 | 12-Mar-2026 | IIIB_B3LYP | Borowski, Tomasz | Orca; 6.1.0; RELEASE | Single point | DFT | def2-TZVP; CPCM(water) | -5132.47657560383232; Eh | |||
 | 12-Mar-2026 | IVB_B3LYP | Borowski, Tomasz | Orca; 6.1.0; RELEASE | Single point | DFT | def2-TZVP; CPCM(water) | -5132.50141959863595; Eh |
Results 1-10 of 32 (Search time: 0.001 seconds).