Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-May-2021 | /CASSCF_NEVPT2/LS/ECLIPSED Cr(ind)2_EC_ls | Navarro, Laia | Orca; 4.0.0.2; RELEASE | Single point | ROHF; casscf | - | - | ||||
18-May-2021 | /CASSCF_NEVPT2/LS/STAGGERED Cr(1,2,3,4,5,6,7-Me_ind)2_STAG_ls | Navarro, Laia | Orca; 4.0.0.2; RELEASE | Single point | ROHF; casscf | - | - | ||||
18-May-2021 | /CASSCF_NEVPT2/LS/STAGGERED Cr(2,4,5,6,7-Me_ind)2_STAG_ls | Navarro, Laia | Orca; 4.0.0.2; RELEASE | Single point | ROHF; casscf | - | - | ||||
18-May-2021 | /CASSCF_NEVPT2/LS/STAGGERED Cr(1,2,3-Me_ind)2_STAG_ls | Navarro, Laia | Orca; 4.0.0.2; RELEASE | Single point | ROHF; casscf | - | - | ||||
18-May-2021 | /CASSCF_NEVPT2/LS/STAGGERED Cr(2,4,7-Me_ind)2_STAG_ls | Navarro, Laia | Orca; 4.0.0.2; RELEASE | Single point | ROHF; casscf | - | - | ||||
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(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(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(1,3-Me_ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1896.59517995; Eh |
Results 51-60 of 159 (Search time: 0.002 seconds).
Discover
Calculation type