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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 B8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2875.56675894; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ C6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -802.696174341; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2798.09478919; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ C4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -725.265070402; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ C7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -802.712055148; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ BENZENE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -232.268047959; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A1 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3757.18041472; 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 B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1761.69957637; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2875.65058750; Eh |
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