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 B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -5007.5151873; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B4_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -5007.5047623; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B4P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3971.0210332; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B4PB5P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3970.9785195; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B4PB5P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3970.9802075; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B4PP | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2934.5356734; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B4PPB5PP | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2934.4942844; Eh | |||
 | 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 |