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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Oct-2023 | /CF3PYP CF3PYP | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -3105.61681188; Eh | |||
 | 25-Oct-2023 | /CF3PYP TSA3A4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | CC-PVDZ | -6480.21050897; Eh | |||
 | 17-Jan-2020 | cF_BNBQA_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cF_BNBQA_opt | Swart, Marcel | ADF; 2017 | Single point Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cG_BNBQA-OH_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cG_BNBQA-OH_opt | Swart, Marcel | ADF; 2017 | Single point Quild | DFT | TZ2P | - | |||
 | 18-Apr-2024 | /Ch2Cl2 opt_(NMe2)2BNCO_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | - | - | |||
 | 18-Apr-2024 | /Ch2Cl2 opt_(NMe2)BNCS_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | - | - | |||
 | 18-Apr-2024 | /Ch2Cl2 opt_B(NHMe)3_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | - | - | |||
 | 18-Apr-2024 | /Ch2Cl2 opt_B(NMe2)3_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | - | - | |||
 | 18-Apr-2024 | /Ch2Cl2 opt_BF3ET2O-Trans_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | - | - | |||
 | 18-Apr-2024 | /Ch2Cl2/etPVQZ nmr_kt2_(NMe2)2BNCO_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point NMR | KT1xc | - | - | |||
 | 18-Apr-2024 | /Ch2Cl2/etPVQZ nmr_kt2_(NMe2)2BNCS_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point NMR | KT1xc | - | - | |||
 | 18-Apr-2024 | /Ch2Cl2/etPVQZ nmr_kt2_B(NHMe)3_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point NMR | KT1xc | - | - | |||
 | 18-Apr-2024 | /Ch2Cl2/etPVQZ nmr_kt2_B(NMe2)3_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point NMR | KT1xc | - | - | |||
 | 18-Apr-2024 | /Ch2Cl2/etPVQZ nmr_kt2_BF3ET2O-Trans_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point NMR | KT1xc | - | - | |||
 | 18-Oct-2022 | ch4 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -40.199428; Eh | |||
 | 19-Oct-2022 | ch4 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -40.199428; Eh | |||
 | 13-Feb-2023 | ch4 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -40.199428; Eh | |||
 | 17-Jan-2020 | cH_6Me2BPP-OH_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - |