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. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Aug-2023 | allyl-anion | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-SV(P) | -117.2071443159; Eh | ||||
14-Aug-2023 | allyl-radical | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-SV(P) | -117.1544312314; Eh | ||||
14-Aug-2023 | bridging-ligand | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-SV(P) | -381.3519796062; Eh | ||||
10-Sep-2019 | Ce(eta2-O2)(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -9728.06114221; Eh | ||||
10-Sep-2019 | Ce(O)(OH)(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization Minimum | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -9728.70595124; Eh | ||||
10-Sep-2019 | Ce(OH)(NO3)3 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -9933.14520932; Eh | ||||
10-Sep-2019 | CeO(NO3)3 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -9932.52724464; Eh | ||||
10-Sep-2019 | CeO2(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization Minimum | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -9728.07894039; Eh | ||||
10-Sep-2019 | cis_NdO(OH)2(NO3)2 | Bandeira, Nuno | Orca; 4.0.1.2; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10593.75203877; Eh | ||||
10-Sep-2019 | Cis_NdO2(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10517.73071104; Eh | ||||
10-Sep-2019 | cis_NdO2(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10517.72964142; Eh | ||||
14-Aug-2023 | dimer1 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def-SV(P) | -3593.552183718; Eh | ||||
14-Aug-2023 | dimer2 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def-SV(P) | -3710.763166498; Eh | ||||
14-Aug-2023 | DyCp2 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def-SV(P) | -1664.735726287; Eh | ||||
14-Aug-2023 | DyCp2-cation | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization TS | U-DFT | def2-TZVP; def-SV(P) | -1664.589117950; Eh | ||||
14-Aug-2023 | DyCp2allyl | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def-SV(P) | -1781.976802172; Eh | ||||
24-Jul-2023 | er-ipr-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -5821.716732566; Eh | ||||
24-Jul-2023 | er-ipr-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -2910.843898849; Eh | ||||
10-Sep-2019 | H2O | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; ZORA-def2-TZVP | -76.14488511; Eh | ||||
10-Sep-2019 | HNO3 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; ZORA-def2-TZVP | -279.86594076; Eh |