Browsing by Subject Density functional calculations
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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 B6A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4048.13669984; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B6A7_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4048.11372625; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B6P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3011.69832995; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B6P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3011.67550807; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B6PA7P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.68803019; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B6PA7P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.66256173; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ C60 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -2286.42777924; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ C6_56 | Artigas, Albert | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4048.17080257; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ C6A8_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4048.13342533; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ C7_66 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4048.26172002; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ C7P_66 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3011.80400143; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ PPH3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1036.38610999; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ PRODUCT | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2441.24498186; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ PRODUCT_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2441.21764099; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ WILKINSON | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3679.83632014; Eh | ||||
3-Oct-2019 | /C60ACET/SPE A1 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3757.3307563; Eh | ||||
3-Oct-2019 | /C60ACET/SPE A10 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -5162.3076968; Eh | ||||
3-Oct-2019 | /C60ACET/SPE A10_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -5162.2805396; Eh | ||||
3-Oct-2019 | /C60ACET/SPE A2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2720.8630369; Eh | ||||
3-Oct-2019 | /C60ACET/SPE A3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2798.2268409; Eh |