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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Aug-2020 | SiW11-Fe-HNO | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4223.28176909; Eh | |||
 | 18-Aug-2020 | SiW11Fe-TS1 | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4223.25316285; Eh | |||
 | 18-May-2021 | /ECLIPSED Cr(6-Me_ind)2_EC_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -1817.91855069; Eh | |||
 | 18-May-2021 | /STAGGERED Cr(2,4,7-Me_ind)2_STAG_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -1975.28076608; Eh | |||
 | 18-May-2021 | /STAGGERED Cr(1-Me_ind)2_STAG_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -1817.91756366; Eh | |||
 | 18-May-2021 | /ECLIPSED Cr(2,4,7-Me_ind)2_EC_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -1975.28091762; Eh | |||
 | 18-May-2021 | /ECLIPSED Cr(1,2,3-Me_ind)2_EC_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -1975.27537003; Eh | |||
 | 18-May-2021 | /STAGGERED Cr(1,3-Me_ind)2_STAG_ls | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -1896.59674013; 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/STAGGERED Cr(1,2,3-Me_ind)2_STAG_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -1975.27554618; Eh |
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