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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jan-2023 | L5_Ligand | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -294.583051; eV | |||
 | 24-Jan-2023 | Mo2O2S2-L3_trans_1H_NMR_conf2 | Buils, Jordi | AMS; 2021.101; r94406 | Geometry optimization NMR | BP86 | - | -393.728383; eV | |||
 | 24-Jan-2023 | Mo2O2S2-L3_cis_1H_NMR_conf1 | Buils, Jordi | AMS; 2021.101; r94406 | Geometry optimization NMR | BP86 | - | -393.070686; eV | |||
 | 24-Jan-2023 | Mo2O2S2-L1_cis_complex | Buils, Jordi | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -400.890676; eV | |||
 | 24-Jan-2023 | Mo2O2S2-L2_cis_complex | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -370.313909; eV | |||
 | 24-Jan-2023 | L1_ligand | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -180.874028; eV | |||
 | 7-Nov-2023 | graphene_gas_phase | Nicaso, Marco | AMS; 2021.101; r94406 | Single point | BP86 | DZP | -1647.307044; eV | |||
 | 22-Jan-2024 | /Ru(tda)_on_carbon_nitride Ru(tda)_dimer_on_CN_2HO-Ru | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -2053.275986; eV | |||
| 22-Jan-2024 | Rutda_10melemsCN_abs | Nicaso, Marco | AMS; 2021.101; r94406 | Single point | Becke88 PW91c SAOP | TZP | -1651.288570; eV | |||
| 22-Jan-2024 | Rutda_abs | Nicaso, Marco | AMS; 2021.101; r94406 | Single point | Becke88 PW91c SAOP | TZP | -378.738980; eV |
Results 21-30 of 38 (Search time: 0.002 seconds).