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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Oct-2021 | /monocopper monoCu_B_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_B_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_A_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_A_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /etoh4_dicopper etoh4_diCu_DaltB_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /etoh4_dicopper etoh4_diCu_DaltB_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /dicopper diCu_Falt-cis_3_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /dicopper diCu_Falt-cis_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /dicopper diCu_EaltB_sym_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /dicopper diCu_EaltC_3_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - |
Results 11-20 of 97 (Search time: 0.001 seconds).
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- 97 dicopper
- 97 nitrosyls
- 97 Raman spectroscopy
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- 97 ADF
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- 97 S12g-x PBEc