Browsing by Subject Density functional calculations
Showing results 203 to 222 of 341
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Oct-2019 | /C60ACET/SPE A7PA8P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.928297; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A7PA8P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9093914; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.4628625; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A8_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.4833552; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A8P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9893869; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A8P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9206873; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A9_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -5084.9562975; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A9_66 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -5084.9571144; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE ACETYLENE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -77.3433483; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4930.114313; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -5007.4887501; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B3B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -5007.4580661; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B3B4_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -5007.4463286; Eh | |||
 | 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 |