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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Jun-2020 | 4 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6859534; Eh | ||||
23-Jun-2020 | TS4_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6446844; Eh | ||||
23-Jun-2020 | 4_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.7025235; Eh | ||||
29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_OOCCF3_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2869.0486795; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_carboxylate-tethered_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2729.3959525; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_carboxylate-untethered_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2769.8873802; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_thiolate_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2978.3260618; Eh | ||||
29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_NC_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2435.974704; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_OOCCF3_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -3067.3843791; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_carboxylate-untethered_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2769.8972192; Eh |
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- 142 Gaussian