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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /BP86/V V06O19-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/V V02O07-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/V V01O04-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/V H3O | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 9-May-2024 | /Cu/BS1/PMe3 B0 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -3691.11167671; Eh | |||
 | 9-May-2024 | /Cu/BS1/PMe3 B2 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -1142.64041764; Eh | |||
 | 9-May-2024 | /Cu/BS1/PMe3 B4 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -3693.22838254; Eh | |||
 | 9-May-2024 | /Cu/BS1/NHC B5 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -3537.06467859; Eh | |||
 | 9-May-2024 | /Cu/BS1/PMe3 TMTS | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1142.61277301; Eh | |||
 | 9-May-2024 | /Cu/BS1/PMe3 B1 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -3229.98663197; Eh |
Results 71471-71480 of 104445 (Search time: 0.042 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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