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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 A8P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3011.77671944; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ ACETYLENE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -77.3335540462; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A7PA8P_66 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.71343503; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A7PA8P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.69540920; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4048.21604562; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A3P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -2798.09392815; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6PA8P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.68934643; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6PA7P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.71763021; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A7A8_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4048.15432672; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A7P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3011.72341494; Eh |
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- 103 Cyclotrimerization
- 103 Fullerenes