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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Feb-2019 | /fe_tacn2 c2_5b_bp_d3_tzvp_opt | Mariusz, Radon | TURBOMOLE; 6.6 | Geometry optimization Minimum | U-DFT | def2-TZVP | -2067.752043195; Eh | ||||
1-Feb-2019 | /fe_acac2trien c2_2a_bp_d3_tzvp_acetone_opt | Mariusz, Radon | - | Geometry optimization | U-DFT | def2-TZVP | -2260.459657501; Eh | ||||
1-Feb-2019 | /fe_aq6 sext_bp_d3_tzvp_opt_Th | Mariusz, Radon | TURBOMOLE; 6.6 | Geometry optimization Minimum | U-DFT | def2-TZVP | -1721.716050948; Eh | ||||
1-Feb-2019 | /fe_acac2trien c2_6a_bp_d3_tzvp_opt | Mariusz, Radon | - | Geometry optimization Minimum | U-DFT | def2-TZVP | -2260.364393946; Eh | ||||
1-Feb-2019 | /fe_tacn2 w6_quint_bp_d3_tzvp_water_opt | Mariusz, Radon | - | Geometry optimization | U-DFT | def2-TZVP | -2526.935819190; Eh | ||||
1-Feb-2019 | /fe_acac2trien model_c2_6a_bp_d3_tzvp_opt_tml | Mariusz, Radon | - | Geometry optimization | U-DFT | def2-TZVP | -2103.005417980; Eh | ||||
1-Feb-2019 | /fe_acac2trien c2_2a_bp_d3_tzvp_opt | Mariusz, Radon | - | Geometry optimization Minimum | U-DFT | def2-TZVP | -2260.390305306; Eh | ||||
1-Feb-2019 | /fe_en3 doubl_pbe_pob_tzvp_opt | Mariusz, Radon | TURBOMOLE; 6.5 | Geometry optimization Minimum | U-DFT | pob-TZVP | -1833.605831769; Eh | ||||
1-Feb-2019 | /fe_acac2trien model_c2_2a_bp_d3_tzvp_opt_tml | Mariusz, Radon | - | Geometry optimization | U-DFT | def2-TZVP | -2103.036161278; Eh | ||||
1-Feb-2019 | /fe_tacn2 c2_5b_bp_d3_tzvp_water_opt | Mariusz, Radon | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2068.000232751; Eh |
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