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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | /OPTFREQ TS_A6A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4655.27071527; Eh | ||||
3-Oct-2019 | /OPTFREQ A8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4655.32807946; Eh | ||||
3-Oct-2019 | /OPTFREQ A9 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Minimum | RB3LYP | - | -3240.58407820; Eh | ||||
3-Oct-2019 | /OPTFREQ C60 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -2286.42775672; Eh | ||||
3-Oct-2019 | /OPTFREQ A4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4655.28153198; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_A5PA5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4655.26917919; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_A5A6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4655.28782023; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_A4A5P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4655.25495329; Eh | ||||
3-Oct-2019 | /OPTFREQ A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4655.29222383; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_B3A4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4655.23443593; Eh |
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