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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Dec-2023 | 41-MECP_Az-1Ph-2C-singlet-fw | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.92482145; Eh | |||
 | 25-Dec-2023 | 40-MECP_Az-1Ph-2C-triplet | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.88235118; Eh | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5N2/Ag_tr_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.24447920; eV | |||
 | 17-Feb-2023 | /M_P_din6_as_c2_13/Co_P_din6_as_c2_13 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.07327144; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_13/Cd_P_din6_as_c2_13 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.93734077; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_13/Ag_P_din6_as_c2_13 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.89245334; eV | |||
 | 6-Dec-2023 | /opt [Isomer_II+CH3CO2H]+ | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.55870257; Eh | |||
 | 6-Dec-2023 | /opt [Isomer_I+CH3CO2H]+ | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.56986593; Eh | |||
 | 6-Dec-2023 | /opt [(NHC1)Pd(CH3CO2)]+ | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.56310468; Eh | |||
 | 6-Dec-2023 | /opt Acetic_acid | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -229.084611091; Eh |
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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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