Browsing by Subject Density functional calculations
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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/SPE A3P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2798.2162527; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A3PA4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2798.1932561; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2798.2503326; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1761.7719326; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A5P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -725.3037516; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.4355982; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A6A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.4248941; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A6A7_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.4115528; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A6C7_66 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.3918332; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A6P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9533528; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A6P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9653765; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A6PA7P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9422664; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A6PA7P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9310387; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A6PC7P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9126041; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.4571242; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A7_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.431312; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A7A8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.4329943; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A7A8_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.4087242; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A7P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9669972; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A7P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9336251; Eh |