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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Sep-2021 | RhI-HCp-1e_EMIM | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | GENECP | - | |||
 | 28-Feb-2021 | /GeomOpt_wB97XD M22_triplet | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | GEN | -3959.23456260; Eh | |||
 | 28-Feb-2021 | /GeomOpt_wB97XD M31_triplet | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | GEN | -3959.26639139; Eh | |||
 | 18-Mar-2022 | PW12-1e | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | GEN | -4166.75946829; Eh | |||
 | 18-Mar-2022 | Ru(bpy)3-ox | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | GEN | -1579.24909467; Eh | |||
 | 16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW2_fix-ts | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2225.4716421; Eh | |||
 | 23-Dec-2023 | /CoTMP2_pathways/explicit-noncoordinating-THF I1Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1922.64717346; Eh |
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