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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 18-May-2021 | /DFT/HS/STAGGERED Cr(2-Me_ind)2_STAG_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91937755; Eh | |||
![]() | 18-May-2021 | /DFT/HS/ECLIPSED Cr(1,3-Me_ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1896.59517995; Eh | |||
![]() | 18-May-2021 | /DFT/HS/ECLIPSED Cr(4,7-Me_ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1896.59975162; Eh | |||
![]() | 18-May-2021 | /DFT/HS/ECLIPSED Cr(7-Me_ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91989135; Eh | |||
![]() | 18-May-2021 | /DFT/HS/STAGGERED Cr(5,6-Me_ind)2_STAG_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1896.58814651; Eh | |||
![]() | 18-May-2021 | /DFT/HS/STAGGERED Cr(7-Me_ind)2_STAG_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91792166; Eh | |||
![]() | 18-May-2021 | /DFT/HS/STAGGERED Cr(6-Me_ind)2_STAG_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91374742; Eh | |||
![]() | 18-May-2021 | /DFT/HS/ECLIPSED Cr(6-Me_ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91724310; Eh | |||
![]() | 18-May-2021 | /DFT/HS/ECLIPSED Cr(2-Me_ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91795874; Eh | |||
![]() | 18-May-2021 | /DFT/HS/ECLIPSED Cr(1-Me_ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91817442; Eh |
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