Browsing by Author Artigas, Albert
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | /C60ACET/OPTFREQ A10_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -5161.99160046; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2720.74715354; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2798.09478919; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A3P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -2798.09392815; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A3PA4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2798.07086484; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2798.14319775; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1761.69957637; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A5P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -725.265070402; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4048.18550392; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6A7_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4048.16562097; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6A7_66 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4048.18133428; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6C7_66 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4048.14413558; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3011.73701702; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3011.75112345; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6PA7P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.71763021; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6PA7P_66 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.73339086; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6PA8P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.68934643; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6PC7P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.69877838; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4048.21437088; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A7_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4048.18520584; Eh |