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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3j | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55223787; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3k | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55317999; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3l | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55457550; 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 | ||||
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 | 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 | OH_radical | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; ZORA-def2-TZVP | -75.50913536; Eh | ||||
10-Sep-2019 | HNO3 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; ZORA-def2-TZVP | -279.86594076; Eh | ||||
10-Sep-2019 | PrO2(NO3)2_ | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization | RI-MP2; UHF; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10117.50597065; Eh | ||||
10-Sep-2019 | PrO(NO3)3 | Bandeira, Nuno | Orca; 4.0.0.2; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10321.96392279; Eh |
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