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 B4PPB5PP_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2934.4975189; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -5084.8564622; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B5_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -5084.8325938; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B5P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3971.0176389; 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/SPE B5PP | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2934.5378952; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B5PP_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2934.5136081; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.3915702; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B6_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.3663417; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B6A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.3829537; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B6A7_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.3649604; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B6P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.910521; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B6P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.8865301; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B6PA7P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9007884; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B6PA7P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.8762592; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE C60 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2286.5999646; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE C6_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.4223645; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE C6A8_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.3862242; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE C7_66 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.5115702; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE C7P_66 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3012.0207067; Eh |