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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jan-2023 | Mo2O2S2-L4_cis_complex | Buils, Jordi | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -394.067763; eV | ||||
24-Jan-2023 | Mo2O2S2-L3_cis_1H_NMR_conf3 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | BP86 | TZP | -393.735866; eV | ||||
24-Jan-2023 | Mo2O2S2-L3_cis_complex_conformer_3 | Buils, Jordi | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -393.735866; eV | ||||
24-Jan-2023 | L2_ligand | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -164.798720; eV | ||||
24-Jan-2023 | Mo2O2S2-L4_trans_complex | Buils, Jordi | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -393.569632; eV | ||||
24-Jan-2023 | Mo2O2S2-L5_trans_complex | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -629.131974; eV | ||||
24-Jan-2023 | L4_ligand | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -176.720981; eV | ||||
24-Jan-2023 | Mo2O2S2-L3_cis_1H_NMR_conf2 | Buils, Jordi | AMS; 2021.101; r94406 | Geometry optimization NMR | BP86 | - | -393.363561; eV | ||||
24-Jan-2023 | Mo2O2S2-L1_trans_complex | Buils, Jordi | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -402.545070; eV | ||||
24-Jan-2023 | Mo2O2S2-L3_trans_1H_NMR_conf1 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | BP86 | TZP | -393.420732; eV |
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- 21 Molybdenum
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- 21 Thiosemicarbazones