Browsing by Subject Iron
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 15-Dec-2021 | IId_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7233877; Eh | |||
![]() | 15-Dec-2021 | IIId_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8132836; Eh | |||
![]() | 15-Dec-2021 | IIId_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7312427; Eh | |||
![]() | 15-Dec-2021 | IIq_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8308333; Eh | |||
![]() | 15-Dec-2021 | Iq_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8430956; Eh | |||
![]() | 15-Dec-2021 | Iq_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7648946; Eh | |||
![]() | 15-Dec-2021 | IV_d_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.838672; Eh | |||
![]() | 15-Dec-2021 | IV_sext_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7565323; Eh | |||
![]() | 23-Nov-2024 | /N2Py2B frq_feiii-o_1_2 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
![]() | 23-Nov-2024 | /N2Py2B frq_feiii-o_1_4 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
![]() | 23-Nov-2024 | /N2Py2B frq_feiii-o_1_6 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
![]() | 23-Nov-2024 | /N2Py2B frq_feiii-oh_2_2 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
![]() | 23-Nov-2024 | /N2Py2B frq_feiii-oh_2_4 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
![]() | 23-Nov-2024 | /N2Py2B frq_feiii-oh_2_6 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
![]() | 23-Nov-2024 | /N2Py2B frq_feiv-o_2_1 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
![]() | 23-Nov-2024 | /N2Py2B frq_feiv-o_2_3 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
![]() | 23-Nov-2024 | /N2Py2B frq_feiv-o_2_5 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
![]() | 23-Nov-2024 | /N2Py2B frq_feiv-oh_3_1 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
![]() | 23-Nov-2024 | /N2Py2B frq_feiv-oh_3_3 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
![]() | 23-Nov-2024 | /N2Py2B frq_feiv-oh_3_5 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - |