Browsing by Subject Fullerenes
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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 B8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2875.56675894; Eh | |||
![]() | 3-Oct-2019 | /ACET/OPTFREQ B8A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2875.56231798; Eh | |||
![]() | 3-Oct-2019 | /ACET/OPTFREQ BENZENE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -232.268047959; Eh | |||
![]() | 3-Oct-2019 | /ACET/OPTFREQ C3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -725.221125132; Eh | |||
![]() | 3-Oct-2019 | /ACET/OPTFREQ C3C4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -725.210211348; Eh | |||
![]() | 3-Oct-2019 | /ACET/OPTFREQ C4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -725.265070402; Eh | |||
![]() | 3-Oct-2019 | /ACET/OPTFREQ C5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -802.650139756; Eh | |||
![]() | 3-Oct-2019 | /ACET/OPTFREQ C5C6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -802.643359228; Eh | |||
![]() | 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 |