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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
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9-Sep-2016 | Acetic_acid | Phung, Quan | Molcas; 8.0 | Geometry optimization | DFT | ANO-S | - | ||||
9-Sep-2016 | quan1 | Gaggioli, Carlo Alberto | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -499.814153210; Eh | ||||
9-Sep-2016 | test | Milocco, Francesca | ADF; 2009; 01 | Single point NMR | DFT | - | - | ||||
9-Sep-2016 | FeOH2 | Phung, Quan | Molcas; 8.0 | Geometry optimization Incomplete | CASSCF; CASPT2 | ANO-L | - | ||||
9-Sep-2016 | verdazyl | Otten, Edwin | TURBOMOLE; 6.4 | Geometry optimization | U-DFT | def2-TZVP | - | ||||
9-Sep-2016 | CC | Otten, Edwin | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -499.599892121; Eh | ||||
9-Sep-2016 | acetic | Otten, Edwin | Molcas; 8.0 | Geometry optimization | DFT | ANO-S | - | ||||
9-Sep-2016 | Acrolein | Phung, Quan | TURBOMOLE; 6.4 | Single point Excited state | DFT | def2-TZVP | -191.8830116755; Eh | ||||
22-Jul-2017 | Freq+Energy_O2(triplet)-reactant_S12g | Angelone, Davide | ADF; 2016 | Single point Minimum Quild | DFT | TZ2P | - | ||||
22-Jul-2017 | SP_extradiol-product_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | SP_intradiol-product_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | Freq_extradiol-product_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | Freq_intradiol-product_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_4 Freq_step4_M02_S12g | Angelone, Davide | ADF; 2014 | Single point Minimum | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_4 Freq_step4_M06_S12g | Angelone, Davide | - | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_4 Freq_step4_M04_S12g | Angelone, Davide | ADF; 2014 | Single point Minimum | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_4 SP_step4_M02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_4 SP_step4_M06_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 | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_5 SP_step5i_M04_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - |