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 | /ACET/SPE B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1761.7719326; Eh | ||||
3-Oct-2019 | /ACET/SPE B5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1839.1857393; Eh | ||||
3-Oct-2019 | /ACET/SPE B5B6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1839.1736592; Eh | ||||
3-Oct-2019 | /ACET/SPE B6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1839.2051095; Eh | ||||
3-Oct-2019 | /ACET/SPE B6B7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1839.20243; Eh | ||||
3-Oct-2019 | /ACET/SPE B7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1839.2148759; Eh | ||||
3-Oct-2019 | /ACET/SPE B8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2875.6768174; Eh | ||||
3-Oct-2019 | /ACET/SPE B8A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2875.6724859; Eh | ||||
3-Oct-2019 | /ACET/SPE BENZENE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -232.2844464; Eh | ||||
3-Oct-2019 | /ACET/SPE C3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -725.2778702; Eh | ||||
3-Oct-2019 | /ACET/SPE C3C4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -725.2674415; Eh | ||||
3-Oct-2019 | /ACET/SPE C5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -802.7026143; Eh | ||||
3-Oct-2019 | /ACET/SPE C5C6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -802.700525; Eh | ||||
3-Oct-2019 | /ACET/SPE C6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -802.7448697; Eh | ||||
3-Oct-2019 | /ACET/SPE C6C7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -802.7315777; Eh | ||||
3-Oct-2019 | /ACET/SPE C7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -802.7570172; Eh | ||||
3-Oct-2019 | /ACET/SPE C9 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -725.3037516; Eh | ||||
3-Oct-2019 | /ACET/SPE PPH3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1036.4227442; Eh | ||||
3-Oct-2019 | /ACET/SPE WILKINSON | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3679.9782441; Eh | ||||
29-Jan-2024 | alpha_int_2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - |