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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/S2-3F S2-3F-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10484.0479312; Eh | |||
| 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 | |||
| 31-May-2024 | C6H6OH-m-H+-anti-H2O | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | AUG-CC-PVTZ | -384.379738351; Eh | |||
| 31-May-2024 | C6H5OH-i-H+-H2O | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | AUG-CC-PVTZ | -384.357050912; Eh | |||
| 31-May-2024 | C6H6OH-p-H+-H2O | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | AUG-CC-PVTZ | -384.409678983; Eh | |||
| 31-May-2024 | C6H5OH-p-H+ | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | AUG-CC-PVTZ | -307.914941188; Eh | |||
| 31-May-2024 | C6H5+ | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | AUG-CC-PVTZ | -231.342321340; Eh | |||
| 31-May-2024 | H2O | Løyland, Sverre | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | AUG-CC-PVTZ | -76.4661980356; Eh | |||
 | 28-Mar-2024 | /benchmark R_b3lyp | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) | -772.803953955; 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 |
Results 181-190 of 248 (Search time: 0.001 seconds).