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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Oct-2017 | /Solvent_Toluene/Alk_Isom Alk_Isom | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
18-Oct-2017 | /Solvent_Toluene/Product Product | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
18-Oct-2017 | /Solvent_Toluene/IC_HLigand IC_HLigand | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
18-Oct-2017 | /Solvent_Toluene/V2_O2 V2_O2 | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
18-Oct-2017 | /Solvent_Toluene/IC_HOax IC_HOax | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
18-Oct-2017 | /Solvent_Toluene/IC IC | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
20-Oct-2017 | /1V/TS-OV/Freq Freq-TS | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZ2P | - | ||||
23-Oct-2017 | /Subs_Diol/Guess_TS Guess_TS | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZ2P | - | ||||
23-Oct-2017 | /Subs_Diol/Chelate_Diol_Freq Chelate_Diol_Freq | González Fabra, Joan | ADF; 2016 | Single point Minimum | DFT | TZ2P | - | ||||
23-Oct-2017 | /Subs_Diol/Product Product | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - |
Results 21-30 of 156 (Search time: 0.001 seconds).