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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jun-2023 | /GSH GSH-H_tt_206_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1406.24778524; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_212_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1406.23722532; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_173_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1406.24395665; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_155_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1406.22273168; Eh | |||
 | 17-Nov-2021 | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4k | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -751.03920283; Eh | |||
 | 17-Nov-2021 | /Clonidine_Clusters/H2O_Clusters Clonidine_H2O_3b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1662.87535135; Eh | |||
 | 17-Nov-2021 | /Clonidine_Clusters/H2O_Clusters Clonidine_H2O_1b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1509.95811555; Eh | |||
 | 17-Nov-2021 | /Clonidine_Clusters/H2O_Clusters Clonidine_H2O_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1586.42187657; Eh | |||
 | 17-Nov-2021 | /Clonidine_Clusters/H2O_Clusters Clonidine_H2O_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1662.88441880; Eh | |||
 | 10-Sep-2019 | trans_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 | -10593.78208090; Eh |
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