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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 18-May-2024 | /oxo-coupling/Fe3Mn2-FeMn R-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -10635.5964698; Eh | |||
![]() | 18-May-2024 | /oxo-coupling/Fe3Mn2-MnMn P-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -10635.6153446; Eh | |||
![]() | 18-May-2024 | /oxo-coupling/Fe3Mn2-FeMn TS-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10635.5848337; Eh | |||
![]() | 18-May-2024 | /oxo-coupling/Fe3Mn2-FeMn TS-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10640.2765159; Eh | |||
![]() | 18-May-2024 | /oxo-coupling/Fe3Mn2-FeMn R-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10640.2883346; Eh | |||
![]() | 18-May-2024 | /oxo-coupling/Fe3Mn2-MnMn P-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10640.3061768; Eh | |||
![]() | 17-May-2024 | /thermal/Fe2Mn3/ac3 ac3-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10377.3330181; Eh | |||
![]() | 17-May-2024 | /thermal/Fe2Mn3/ac1 ac1-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10377.3198134; Eh | |||
![]() | 17-May-2024 | /thermal/Fe2Mn3/cc2 cc2-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10377.3151197; Eh | |||
![]() | 17-May-2024 | /thermal/Fe2Mn3/cc1 cc1-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10377.2990652; Eh |
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