Most torsional barriers are predicted with high accuracies (about 1 kJ/mol) by standard semilocal functionals, but a small subset was found to have much larger errors. We created a database of almost
2001 geometries of (10-phenylacridin-9(10H)-ylidene)malononitrile in xyz format and reference TDDFT (ωB97XD/def2-SVP) values for 30 excitation energies and oscillator strengths at each geometry. Geome
This paper reports a general method for the synthesis of new terminal titanium diphenyl hydrazido(2−) complexes containing dianionic N3- and N4-donor ligands, along with new hydrazido synthons. Reacti
