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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/Fe2Mn3/S1-2C S1-2C-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10371.8619819; Eh | |||
| 18-May-2024 | /electro-Sn/Fe4Mn1/S2-4D S2-4D-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10596.7365642; Eh | |||
| 18-May-2024 | /electro-Sn/Fe4Mn1/S4-4G S4-4G-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10595.4837604; Eh | |||
| 18-May-2024 | /electro-Sn/Fe4Mn1/S3-4F S3-4F-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10596.1447315; Eh | |||
| 18-May-2024 | /electro-Sn/Fe5Mn0/S0 S0-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10710.3479633; Eh | |||
 | 28-Mar-2024 | /benchmark P1_b3lyp | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) | -772.843667149; Eh | |||
| 16-Apr-2024 | C54H72_Ni_byp_byp_byp_2+_M=3_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVPP | -5093.14021829; Eh | |||
| 16-Apr-2024 | Ni_bpy_bpy_bpy_2+_M=3_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVPP | -2993.07971889; Eh | |||
| 16-Apr-2024 | Ni_bpy_bpy_2+_M=3_G16_B3LYP+GD3BJ;def2TZVPP;SF_ | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -2499.20799146; Eh | |||
| 16-Apr-2024 | Ni_bpy_bpy_2+_M=3_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVPP | -2497.89259208; Eh |
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