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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Dec-2023 | 07-MECP_Az_1Ph_triplet-freq | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.87343688; Eh | |||
 | 28-Apr-2023 | 07_Int4-C_Cu | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -3387.94619062; Eh | |||
 | 25-Dec-2023 | 08-MECP_Az_1Ph_singlet-fw-F2-C-F | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.88924733; Eh | |||
 | 28-Apr-2023 | 08_TS45-C_Cu | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D,P) SDD GEN | -3387.93449257; Eh | |||
 | 25-Dec-2023 | 09-TS12_1Ph_proSulf-Int-1_Frozen-FreeC-clean_ScanNC-TS2e3-Free_S | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.86346463; Eh | |||
 | 28-Apr-2023 | 09_Int5-C_Cu | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D,P) SDD GEN | -3387.94235858; Eh | |||
 | 19-Sep-2018 | /0_electrons/0_H+ Mo2O2S6(2-) | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.67460734; Eh | |||
 | 19-Sep-2018 | /0_electrons/0_H+ Mo2O2S8(2-) | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.97429846; Eh | |||
 | 19-Sep-2018 | /0_electrons/0_H+ W2O2S8(2-) | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.01446985; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S6H A | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.63445499; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S6H B | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.65022452; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S6H C | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.63804783; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S8H A1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.93219869; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S8H A2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.93216777; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S8H B1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.94759396; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S8H B2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.93876636; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S8H B3 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.92332575; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S8H C | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.93461249; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/W2O2S8H A1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.97276454; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/W2O2S8H A2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.97275010; Eh |