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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 18-May-2024 | /electro-Sn/Fe2Mn3/S3-2F S3-2F-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10376.8522103; Eh | |||
![]() | 18-May-2024 | /electro-Sn/Fe2Mn3/S4-2H S4-2H-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10376.6978633; Eh | |||
![]() | 18-May-2024 | /electro-Sn/Fe3Mn2/S0 S0-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10490.0474089; Eh | |||
![]() | 18-May-2024 | /water-insertion/Fe0Mn5/S4/Oh Oh-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -10221.4626662; Eh | |||
![]() | 18-May-2024 | /water-insertion/Fe0Mn5/S4/Oh Oh-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10227.3370138; Eh | |||
![]() | 18-May-2024 | /electro-Sn/Fe5Mn0/S3 S3-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10714.9241695; Eh | |||
![]() | 18-May-2024 | /electro-Sn/Fe5Mn0/S0 S0-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10715.4272327; Eh | |||
![]() | 18-May-2024 | /electro-Sn/Fe5Mn0/S4 S4-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10714.7351721; Eh | |||
![]() | 18-May-2024 | /water-insertion/Fe3Mn2/S4-Fe/TS1 TS1-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10559.5473300; Eh | |||
![]() | 18-May-2024 | /water-insertion/Fe3Mn2/S4-Mn/Oh Oh-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -10559.5441791; Eh |
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