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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | RB3LYP | DEF2TZVPP | - | |||
 | 11-Apr-2024 | CargillprodAHfreq_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RmPW1PW91 | 6-31+G(D,P) | -855.643517071; Eh | |||
| 18-May-2024 | /water-insertion/Fe2Mn3/S3H/TS1 TS1-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10447.4980958; Eh | |||
| 18-May-2024 | /water-insertion/Fe2Mn3/S3/TS1 TS1-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10447.5284220; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe2Mn3/S3H S3H-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10371.0478331; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe2Mn3/S3 S3-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10371.0810259; Eh | |||
| 18-May-2024 | /water-insertion/reactants/Fe3Mn2/S3 S3-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10483.7731196; Eh | |||
| 18-May-2024 | /oxo-coupling/Fe3Mn2-MnMn TS-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10635.5748430; Eh | |||
| 18-May-2024 | /oxo-coupling/Fe5Mn0 TS-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10860.9678655; Eh | |||
| 18-May-2024 | /oxo-coupling/Fe5Mn0 P-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -10860.9952876; Eh |
Results 211-220 of 249 (Search time: 0.001 seconds).