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| Cu-Tp-decoordination |
| Cu-Tp-decoordination |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Feb-2026 | EM_6a(AE)_TI1_SP_TZVP | Aragay, Gemma; Ballester, Pablo | TURBOMOLE; 7.8.1 | Single point | DFT | def2-TZVP | -6675.820731552; Eh | |||
 | 4-Feb-2026 | EM_6a(AE)_TI1 | Aragay, Gemma; Ballester, Pablo | TURBOMOLE; 7.8.1 | Geometry optimization | DFT | def-SV(P) | -6668.535678348; Eh | |||
 | 4-Feb-2026 | EM_6b(AE)_TI1 | Aragay, Gemma; Ballester, Pablo | TURBOMOLE; 7.8.1 | Geometry optimization | DFT | def-SV(P) | -6707.839084968; Eh | |||
 | 23-Apr-2026 | 00-TpBr3CuNCMe | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | B3LYP | SDD 6-31G(D,P) GEN | -24169.8474843; Eh | |||
 | 23-Apr-2026 | 11-TpMsCuMAC-NCMe | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | B3LYP | SDD 6-31G(D,P) GEN | -2331.70529391; Eh | |||
 | 23-Apr-2026 | 03-TrMt-TS_1-2 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | B3LYP | SDD 6-31G(D,P) GEN | -26368.7963760; Eh | |||
 | 23-Apr-2026 | 06-TrMt-TS_3-4 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | B3LYP | SDD 6-31G(D,P) GEN | -26368.8064909; Eh | |||
 | 23-Apr-2026 | 02-TrMt-I1 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | B3LYP | SDD 6-31G(D,P) GEN | -26368.8072823; Eh |
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