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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-May-2024 | /water-insertion/Fe3Mn2/S4-Mn/TS2 TS2-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10559.5440574; Eh | |||
| 18-May-2024 | /water-insertion/Fe3Mn2/S4-Mn/TS2 TS2-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10565.4264359; Eh | |||
| 18-May-2024 | /water-insertion/Fe5Mn0/S3/Oh Oh-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -10785.5830425; Eh | |||
| 18-May-2024 | /water-insertion/Fe5Mn0/S3/Oh Oh-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10791.0771157; Eh | |||
| 18-May-2024 | /water-insertion/Fe5Mn0/S3/TBP TBP-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -10785.6015490; Eh | |||
| 18-May-2024 | /water-insertion/Fe5Mn0/S3/TBP TBP-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10791.0931244; Eh | |||
| 18-May-2024 | /water-insertion/Fe5Mn0/S3/TS1 TS1-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10785.5763294; Eh | |||
| 18-May-2024 | /water-insertion/Fe5Mn0/S3/TS1 TS1-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10791.0695077; Eh | |||
| 18-May-2024 | /water-insertion/Fe5Mn0/S4/Oh Oh-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -10784.9116861; Eh | |||
| 18-May-2024 | /water-insertion/Fe5Mn0/S4/Oh Oh-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10790.7941553; Eh | |||
| 18-May-2024 | /water-insertion/Fe5Mn0/S4/TBP TBP-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -10784.9352840; Eh | |||
| 18-May-2024 | /water-insertion/Fe5Mn0/S4/TBP TBP-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10790.8135317; Eh | |||
| 18-May-2024 | /water-insertion/Fe5Mn0/S4/TS1 TS1-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10784.9051433; Eh | |||
| 18-May-2024 | /water-insertion/Fe5Mn0/S4/TS1 TS1-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10790.7859604; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe0Mn5/S4 S4-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -10145.0014093; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe0Mn5/S4 S4-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10150.8802454; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe2Mn3/S3 S3-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10371.0810259; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe2Mn3/S3 S3-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10376.5757036; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe2Mn3/S3H S3H-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10371.0478331; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe2Mn3/S3H S3H-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10376.5409496; Eh |