Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-May-2024 | /thermal/Fe4Mn1/a2 a2-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10597.6271559; Eh | |||
| 17-May-2024 | /thermal/Fe4Mn1/a1 a1-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10597.6597723; Eh | |||
| 17-May-2024 | /thermal/Fe1Mn4/a3 a3-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10259.5686215; Eh | |||
| 17-May-2024 | /thermal/Fe1Mn4/a1 a1-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10259.5524388; Eh | |||
| 17-May-2024 | /thermal/Fe1Mn4/a2 a2-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10259.5176086; Eh | |||
| 18-May-2024 | /electro-Sn/Fe2Mn3/S4-2H S4-2H-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10370.1090800; Eh | |||
| 18-May-2024 | /electro-Sn/Fe2Mn3/S3H-2G S3H-2G-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10370.7760225; Eh | |||
| 18-May-2024 | /electro-Sn/Fe2Mn3/S3-2F S3-2F-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10370.7815077; Eh | |||
| 18-May-2024 | /electro-Sn/Fe3Mn2/S0 S0-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10484.9558723; Eh | |||
| 18-May-2024 | /electro-Sn/Fe5Mn0/S4 S4-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | GEN | -10708.1715279; Eh |
Results 151-160 of 248 (Search time: 0.001 seconds).