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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/Fe2Mn3/S4/TS1 TS1-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10452.7491323; Eh | |||
| 18-May-2024 | /water-insertion/Fe2Mn3/S4/TBP TBP-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10452.7648326; Eh | |||
| 18-May-2024 | /water-insertion/Fe2Mn3/S4/Oh Oh-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10452.7477516; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe3Mn2/S4 S4-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10483.0977713; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe5Mn0/S3 S3-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -10709.1291677; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe5Mn0/S4 S4-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -10708.4550836; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe3Mn2/S4 S4-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10488.9833357; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe3Mn2/S3 S3-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10489.2692755; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe5Mn0/S3 S3-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10714.6254273; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe5Mn0/S4 S4-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10714.3406678; Eh |
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