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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | /OPTFREQ TS_A6A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4655.27071527; Eh | ||||
3-Oct-2019 | /OPTFREQ A8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4655.32807946; Eh | ||||
3-Oct-2019 | /SPE TS_A1A2_SPE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06 | cc-pVTZ | -2368.2129758; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_C2C3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | - | -3240.51321170; Eh | ||||
3-Oct-2019 | /OPTFREQ A9 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Minimum | RB3LYP | - | -3240.58407820; Eh | ||||
3-Oct-2019 | /OPTFREQ C60 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -2286.42775672; Eh | ||||
3-Oct-2019 | /OPTFREQ A4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4655.28153198; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_C1C2P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | UB3LYP | - | -3240.47115297; Eh | ||||
3-Oct-2019 | /SPE TS_C3A9_SPE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06 | - | -3239.1720327; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_A5PA5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4655.26917919; Eh |
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