Browsing by Subject Cyclotrimerization
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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 B3B4_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -5007.15867776; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -5007.24180452; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B4_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -5007.22654435; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B4P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3970.77237810; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B4PB5P | Artigas, Albert | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -3970.73552411; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B4PB5P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3970.72567938; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B4PP | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2934.32408648; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B4PPB5PP | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2934.28492315; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B4PPB5PP_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2934.27367080; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -5084.57432455; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B5_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -5084.54789706; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B5P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3970.78159766; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B5P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3970.77701776; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B5PP | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2934.33618756; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B5PP_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2934.30912813; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4048.14686589; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B6_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4048.12013886; Eh | ||||
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 |