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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_acac2trien c2_2a_bp_d3_tzvp_acetone_opt | Mariusz, Radon | - | Geometry optimization | U-DFT | def2-TZVP | -2260.459657501; 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_tacn2 w6_singl_bp_d3_tzvp_water_opt | Mariusz, Radon | - | Geometry optimization | DFT | def2-TZVP | -2526.967424684; 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 | ||||
1-Feb-2019 | /fe_acac2trien c2_6a_bp_d3_tzvp_acetone_opt | Mariusz, Radon | - | Geometry optimization | U-DFT | def2-TZVP | -2260.431783493; Eh | ||||
1-Feb-2019 | /fe_tacn2 c2_1a_bp_d3_tzvp_water_opt | Mariusz, Radon | TURBOMOLE; 6.6 | Geometry optimization | DFT | def2-TZVP | -2068.031442607; Eh |
Results 1-8 of 8 (Search time: 0.001 seconds).