Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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/SPE B5P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3971.0175093; 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 | /ACET/SPE B5B6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1839.1736592; 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 | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3011.73701702; Eh |
Results 51-60 of 205 (Search time: 0.0 seconds).
Discover
Subject