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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 A3PA4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2798.07086484; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2953.04513354; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2720.74715354; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A5A6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2875.53069796; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ B3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1761.66938437; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A3P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -2798.09392815; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ ACETYLENE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -77.3335540462; Eh | ||||
3-Oct-2019 | /ACET/SPE WILKINSON | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3679.9782441; 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 A3PA4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2798.1932561; Eh |
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