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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/Fe3Mn2/S3-3H S3-3H-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10483.4777905; Eh | |||
| 17-May-2024 | /thermal/Fe3Mn2/aa2 aa2-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10484.9542671; Eh | |||
| 17-May-2024 | /thermal/Fe3Mn2/ac1 ac1-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10484.9688804; Eh | |||
| 17-May-2024 | /thermal/Fe3Mn2/cc1 cc1-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10484.9474270; Eh | |||
| 17-May-2024 | /thermal/Fe3Mn2/aa1 aa1-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10484.9626809; Eh | |||
| 17-May-2024 | /thermal/Fe3Mn2/ac2 ac2-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10484.9524264; Eh | |||
| 18-May-2024 | /electro-Sn/Fe2Mn3/S1-2A S1-2A-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10371.8652833; Eh | |||
| 18-May-2024 | /electro-Sn/Fe2Mn3/S1-2B S1-2B-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10371.8453643; Eh | |||
| 18-May-2024 | /electro-Sn/Fe2Mn3/S2-2D S2-2D-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10371.3573343; Eh | |||
| 18-May-2024 | /electro-Sn/Fe2Mn3/S3-2E S3-2E-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10370.7499769; Eh |
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