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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 3-Oct-2019 | /C60ACET/OPTFREQ A8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4048.21604562; Eh | |||
![]() | 3-Oct-2019 | /C60ACET/OPTFREQ A3P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -2798.09392815; Eh | |||
![]() | 12-Jun-2019 | /OPTFREQ TS_A1A2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3674.21402902; Eh | |||
![]() | 12-Jun-2019 | /OPTFREQ A4P_EXO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4020.18862786; Eh | |||
![]() | 12-Jun-2019 | /OPTFREQ A3PP_EXO | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4020.19788909; Eh | |||
![]() | 12-Jun-2019 | /OPTFREQ A2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3674.29639001; Eh | |||
![]() | 12-Jun-2019 | /OPTFREQ A5 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | - | -1185.18156493; Eh | |||
![]() | 3-Oct-2019 | /C60ACET/OPTFREQ A6PA8P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.68934643; Eh | |||
![]() | 12-Jun-2019 | /OPTFREQ A3PP_ENDO | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4020.19371920; Eh | |||
![]() | 12-Jun-2019 | /OPTFREQ C1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3674.28033868; Eh |
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- 1 2023