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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-May-2024 | /thermal/Fe4Mn1/c1 c1-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10597.6507030; Eh | |||
 | 8-Jan-2024 | im3 | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2466.42507295; Eh | |||
| 18-May-2024 | /electro-Sn/Fe1Mn4/S1-1A S1-1A-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10259.1681645; Eh | |||
| 18-May-2024 | /electro-Sn/Fe1Mn4/S1-1B S1-1B-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10259.1489180; Eh | |||
| 18-May-2024 | /electro-Sn/Fe1Mn4/S0 S0-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10259.5686215; Eh | |||
| 18-May-2024 | /electro-Sn/Fe0Mn5/S3 S3-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | GEN | -10145.3822188; Eh | |||
| 18-May-2024 | /electro-Sn/Fe0Mn5/S4 S4-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | GEN | -10144.7135962; Eh | |||
| 18-May-2024 | /electro-Sn/Fe3Mn2/S2-3G S2-3G-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10484.0292460; Eh | |||
| 18-May-2024 | /electro-Sn/Fe3Mn2/S3-3I S3-3I-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10483.4517210; Eh | |||
| 18-May-2024 | /electro-Sn/Fe3Mn2/S2-3F S2-3F-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10484.0479312; Eh |
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