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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/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 | ||||
18-May-2021 | /DFT/HS/ECLIPSED Cr(ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1739.24068506; Eh | ||||
18-May-2021 | /DFT/HS/STAGGERED Cr(ind)2_STAG_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1739.23935260; Eh | ||||
18-May-2021 | /DFT/HS/STAGGERED Cr(1,3-Me_ind)2_STAG_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1896.59548053; Eh | ||||
18-May-2021 | /DFT/HS/STAGGERED Cr(4,7-Me_ind)2_STAG_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1896.59634712; Eh | ||||
18-May-2021 | /DFT/HS/ECLIPSED Cr(2,4,5,6,7-Me_ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -2132.61547579; Eh | ||||
18-May-2021 | /DFT/HS/ECLIPSED Cr(2,4,7-Me_ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1975.27694669; Eh | ||||
18-May-2021 | /DFT/HS/STAGGERED Cr(1-Me_ind)2_STAG_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91710399; Eh | ||||
18-May-2021 | /DFT/HS/STAGGERED Cr(1,2,3,4,5,6,7-Me_ind)2_STAG_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -2289.94827429; Eh |
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