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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2023 | /DLPNO-CCSDT bpnp_Cu2_OH_TFA3_singlet | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t); HFTyp; UHF | def2-TZVPP; def2-TZVPP/c | -5832.48580644; Eh | |||
| 5-May-2023 | /DFT_Optimization dpip_Cu2_OH_TFA3_singlet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5826.11095504; Eh |
Results 11-12 of 12 (Search time: 0.001 seconds).
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Subject
- 12 bimetallic
- 12 catalysis
- 12 coordination
- 12 copper
- 12 DFT
- 12 Heterometallic complexes
- 12 metal binding
- 12 NBO
- 12 Transition metals
Calculation type
Method
- 8 HFTyp
- 8 UHF
- 4 dlpno-ccsd(t)
- 2 UwB97XD