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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Dec-2023 | 13-MECP_Sulf_1Ph_triplet-freq | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.93127596; 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 | |||
 | 25-Dec-2023 | 10-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 | -2271.86189031; Eh | |||
 | 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 | |||
 | 25-Dec-2023 | 03-TS12_1Ph_proAz-TS-F | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.85192885; Eh | |||
 | 25-Dec-2023 | 30-MECP_Sulf_4Ph_triplet-freq | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.90071359; Eh | |||
 | 7-Mar-2023 | MECP_S=1_2 | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D,P) SDD GEN | -2170.44288079; Eh | |||
 | 7-Mar-2023 | MECP_S=3_2 | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D,P) SDD GEN | -2170.44288457; Eh | |||
 | 7-Mar-2023 | TS_VI-VII | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D,P) SDD GEN | -2170.43859638; Eh | |||
 | 7-Mar-2023 | TS_IX-X | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D,P) SDD GEN | -2170.48252193; Eh |
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