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. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 21-May-2019 | A1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.5569707; Eh | |||
![]() | 21-May-2019 | A2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.5984989; Eh | |||
![]() | 21-May-2019 | A3 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.5900277; Eh | |||
![]() | 21-May-2019 | A3P | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.5760916; Eh | |||
![]() | 21-May-2019 | A3PP_ENDO | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5383655; Eh | |||
![]() | 21-May-2019 | A3PP_EXO | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5368661; Eh | |||
![]() | 21-May-2019 | A4 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.6250975; Eh | |||
![]() | 21-May-2019 | A4P_ENDO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5273005; Eh | |||
![]() | 21-May-2019 | A4P_ENDO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5186351; Eh | |||
![]() | 21-May-2019 | A4P_EXO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5417632; Eh | |||
![]() | 21-May-2019 | A4P_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5244578; Eh | |||
![]() | 21-May-2019 | A5 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | - | -1185.309328; Eh | |||
![]() | 21-May-2019 | A5P_ENDO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5601183; Eh | |||
![]() | 21-May-2019 | A5P_ENDO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5597806; Eh | |||
![]() | 21-May-2019 | A5P_EXO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5646327; Eh | |||
![]() | 21-May-2019 | A5P_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5625529; Eh | |||
![]() | 3-Oct-2019 | /ACET/OPTFREQ A1 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3757.18041472; 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 A3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2798.09478919; Eh | |||
![]() | 3-Oct-2019 | /ACET/OPTFREQ A3P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -2798.09392815; Eh |