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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Mar-2023 | CBD_Ag_Iso3_168 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.64528311; Eh | ||||
15-Mar-2023 | CBD_Ag_Iso4_34 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66422779; Eh | ||||
15-Mar-2023 | CBD_Ag_Iso3_33 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.65141566; Eh | ||||
15-Mar-2023 | CBD_Ag_Iso4_12 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66306602; Eh | ||||
15-Mar-2023 | CBD_Ag_Iso4_22 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.65883244; Eh | ||||
15-Mar-2023 | CBD_Ag_Iso4_20 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.65992202; Eh | ||||
15-Mar-2023 | CBD_Ag_Iso2_105 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.70006202; Eh | ||||
15-Mar-2023 | CBD_Ag_Iso2_109 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.69172464; Eh | ||||
15-Mar-2023 | CBD_Ag_Iso2_11 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.70442796; Eh | ||||
15-Mar-2023 | CBD_Ag_Iso2_126 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.69579019; Eh |
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- 238 DLPNO-CCSD(T)
- 34 DFT