This dataset is a part of supplemental data in arXiv:2402.18433. Dataset columns are noted belowmolecule_formuladsgdb_idx(The name of molecule)nmr_shiftatomic_numberx,y,z(atoms positions)energy(ene
A new generation of ab initio electron-propagator self-energy approximations that are free of adjustable parameters is tested on a benchmark set of 55 vertical electron detachment energies of closed-s
21 trained PyTorch model checkpoints for all experiments reported in "Spectral Reconstruction and Cross-Modal Transfer via Lorentzian Recurrence: Oscillatory State Space Models for Vibrational Spectro
Q-Chem 5 output files time-dependent density functional theory calculations for 23,619 small organic molecules. Each file corresponds to one molecule calculates the energies and oscillator strengths o
We constructed the QM9Spectra(QM9S) dataset using 130K organic molecules based on the popular QM9 dataset. We firstly re-optimized molecular geometries using the Gaussian16 package (B.01 version) at B