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 | /ACET/OPTFREQ A3P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -2798.09392815; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A3PA4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2798.07086484; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2798.14319775; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2875.53279231; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A5A6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2875.53069796; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2875.65058750; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2953.04513354; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2875.65659013; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ ACETYLENE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -77.3335540462; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1761.66938437; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B3B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -1761.64329326; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1761.69957637; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1839.09734586; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B5B6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -1839.08749730; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1839.12236546; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B6B7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -1839.12139662; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1839.13198020; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2875.56675894; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B8A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2875.56231798; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ BENZENE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -232.268047959; Eh |