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 | /ACET/OPTFREQ C6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -802.696174341; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ C6C7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -802.690442050; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ C7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -802.712055148; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ PPH3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1036.38614459; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ WILKINSON | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3679.83632010; Eh | ||||
3-Oct-2019 | /ACET/SPE A1 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3757.3307563; Eh | ||||
3-Oct-2019 | /ACET/SPE A2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2720.8630369; Eh | ||||
3-Oct-2019 | /ACET/SPE A3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2798.2268409; Eh | ||||
3-Oct-2019 | /ACET/SPE A3P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2798.2162527; Eh | ||||
3-Oct-2019 | /ACET/SPE A3PA4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2798.1932561; Eh | ||||
3-Oct-2019 | /ACET/SPE A4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2798.2503326; Eh | ||||
3-Oct-2019 | /ACET/SPE A5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2875.6545053; Eh | ||||
3-Oct-2019 | /ACET/SPE A5A6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2875.6518738; Eh | ||||
3-Oct-2019 | /ACET/SPE A6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2875.7770954; Eh | ||||
3-Oct-2019 | /ACET/SPE A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2875.7813544; Eh | ||||
3-Oct-2019 | /ACET/SPE A8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2953.1721311; Eh | ||||
3-Oct-2019 | /ACET/SPE ACETYLENE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -77.3433483; Eh | ||||
3-Oct-2019 | /ACET/SPE B3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1761.7575387; Eh | ||||
3-Oct-2019 | /ACET/SPE B3B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1761.7336445; Eh | ||||
3-Oct-2019 | /ACET/SPE B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1761.7719326; Eh |