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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 dpip_Cu2_OH_TFA3_singlet | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t); HFTyp; UHF | def2-TZVPP; def2-TZVPP/c | -5810.57088983; Eh | ||||
5-May-2023 | /DLPNO-CCSDT bpnp_Cu2_OH_TFA3_triplet | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t); HFTyp; UHF | def2-TZVPP; def2-TZVPP/c | -5832.48539871; Eh |
Results 11-12 of 12 (Search time: 0.001 seconds).
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Subject
- 12 bimetallic
- 12 catalysis
- 12 copper
- 12 DFT
- 12 NBO
- 12 Transition metals
Calculation type
Method
- 8 HFTyp
- 8 UHF
- 4 dlpno-ccsd(t)
- 2 UwB97XD