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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-May-2021 | /NBO pOiPr_Ei_TS_NBO | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 7-May-2021 | /NBO pOEt_Ei_TS_NBO | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 7-May-2021 | /NBO pOtBu_Ei_TS_NBO | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 5-May-2023 | /NBO7 dpip_Cu2_OH_TFA3_triplet_NBO7 | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVPP | -5826.106907; Eh | |||
| 5-May-2023 | /Bare_ligands dpip_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -890.10114769; Eh | |||
| 5-May-2023 | /NBO7 bpnp_Cu2_OH_TFA3_triplet_NBO7 | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVPP | -5848.1894839; Eh | |||
| 5-May-2023 | /Bare_ligands bpnp_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -912.17513116; Eh | |||
| 5-May-2023 | /DLPNO-CCSDT dpip_Cu2_OH_TFA3_triplet | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t); HFTyp; UHF | def2-TZVPP; def2-TZVPP/c | -5810.57229068; Eh | |||
| 5-May-2023 | /DFT_Optimization dpip_Cu2_OH_TFA3_triplet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5826.19291733; Eh | |||
| 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 |
Results 1-10 of 15 (Search time: 0.002 seconds).