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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
19-Feb-2018 | /nonenzymatic_rearrangement P_ab_acetic_a+acetate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
19-Feb-2018 | /nonenzymatic_rearrangement BI | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
9-Sep-2016 | CC | Otten, Edwin | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -499.599892121; Eh | ||||
9-Sep-2016 | test | Milocco, Francesca | ADF; 2009; 01 | Single point NMR | DFT | - | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_5 Freq_step5e_M06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_4_TS45 SP_TS45i_M02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_4 SP_step4_M04_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
19-Feb-2018 | /nonenzymatic_rearrangement TS-2_ab_acetic_a+acetate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - |
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- 12 2023