Browsing by Author Artigas, Albert
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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/OPTFREQ C7P_66 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3011.80400143; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ PPH3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1036.38610999; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ PRODUCT | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2441.24498186; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ PRODUCT_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2441.21764099; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ WILKINSON | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3679.83632014; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A1 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3757.3307563; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A10 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -5162.3076968; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A10_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -5162.2805396; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2720.8630369; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2798.2268409; Eh | |||
 | 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 |