Browsing by Subject Lanthanides
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Sep-2019 | Nd(eta2-O2)(H2O)(NO3)2 | Bandeira, Nuno | Orca; 4.0.1.2; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10593.84297704; Eh | |||
 | 10-Sep-2019 | Nd(eta2-O2)(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10517.67150151; Eh | |||
 | 10-Sep-2019 | Nd(eta2-O2)(NO3)2_ | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10517.64577094; Eh | |||
 | 10-Sep-2019 | Nd(eta2-O2H)(OH)(NO3)2 | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization Minimum | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10593.89783682; Eh | |||
 | 10-Sep-2019 | Nd(OH)(NO3)3 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10722.77862890; Eh | |||
 | 24-Jul-2023 | nd-et-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -4441.800115319; Eh | |||
 | 24-Jul-2023 | nd-et-dimer-dangling | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -4441.761012917; Eh | |||
 | 24-Jul-2023 | nd-et-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -2220.885785644; Eh | |||
 | 24-Jul-2023 | nd-ipr-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -4913.399734714; Eh | |||
 | 24-Jul-2023 | nd-ipr-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -2456.684022042; Eh | |||
 | 24-Jul-2023 | nd-ph-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -6270.026338843; Eh | |||
 | 24-Jul-2023 | nd-ph-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -3134.992312371; Eh | |||
 | 24-Jul-2023 | nd-tbut-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -5384.970747327; Eh | |||
 | 24-Jul-2023 | nd-tbut-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -2692.467610036; Eh | |||
 | 10-Sep-2019 | NdO(NO3)3 | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10722.02739265; Eh | |||
 | 10-Sep-2019 | NO2 | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization | RI-MP2 | AutoAux; ZORA-def2-TZVP | -204.33594163; Eh | |||
 | 10-Sep-2019 | OH_radical | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; ZORA-def2-TZVP | -75.50913536; Eh | |||
 | 10-Sep-2019 | Pr(eta2-O2)(NO3)2 | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10117.54740489; Eh | |||
 | 10-Sep-2019 | Pr(eta2-O2)(NO3)2_ | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10117.52082496; Eh | |||
 | 10-Sep-2019 | Pr(OH)(NO3)3 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10322.65347409; Eh |