Open Access

Structures and Properties of 134 kilo QM9 Molecules

Structures, properties and NMR spectra of 133885 (134 kilo) synthetically feasible small organic molecules made up of up to 9 CHONF atoms computed at the B3LYP/6-31G(2df,p) level.

Quantum chemistry structures and properties of 134 kilo molecules
R. Ramakrishnan, P. O. Dral, M. Rupp, O. A. v. Lilienfeld
Scientific Data 1, 140022 (2014).


Revving up 13C NMR shielding predictions across chemical space: Benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules
A. Gupta, S. Chakraborty, R. Ramakrishnan
Machine Learning: Science and Technology 2 (2021) 035010.

Open Access

B, N-substituted Polycyclic Aromatic Hydrocarbons

Structures and properties of 77 polycyclic aromatic hydrocarbons and 33,059 B, N substituted compounds computed at the RI-TPSSh/def2-SVP level.

The chemical space of B, N-substituted polycyclic aromatic hydrocarbons: Combinatorial enumeration and high-throughput first-principles modeling
S. Chakraborty, P. Kayastha, R. Ramakrishnan
J. Chem. Phys. 150, 114106 (2019).

Open Access

Electronic Spectra of 22 kilo QM8 Molecules

The dataset comprises structures of 21786 (22k) QM8 molecules relaxed at the B3LYP/6-31G(2df,p) level (from Scientific Data, 1 (2014) 140022), along with valence electronic excitation energies (in eV and nm) and oscillator strengths (in au, length representation) computed at the RICC2/def2TZVP level.

Electronic spectra from TDDFT and machine learning in chemical space
R. Ramakrishnan, M. Hartmann, E. Tapavicza, O. A. von Lilienfeld
J. Chem. Phys. 143, 084111 (2015).


Quantum chemistry structures and properties of 134 kilo molecules
R. Ramakrishnan, P. O. Dral, M. Rupp, O. A. v. Lilienfeld
Scientific Data 1, 140022 (2014).

Open Access

Properties of 1199 Ring-Metal Q1D Organometallic Materials

The dataset comprises geometry, formation energy, band gap, electronic band structure and phonon band structure of 1199 ring-metal Q1D organometallic materials combinatorially generated with B/N/S-substituted cyclopentadienyl anion and monovalent metal cations. The results are collected for the translationally symmetric phase with the unit cell containing a metal and a ring.

High-Throughput Design of Peierls and Charge Density Wave Phases in Q1D Organometallic Materials
P. Kayastha, R. Ramakrishnan
J. Chem. Phys., 154 (2021) 061102.


Open Access

bigQM7ω

The bigQM7ω dataset contains structures and properties of 12,880 molecules containing up to 7 heavy atoms calculated using the ωB97XD range-separated hybrid density functional theory.

"Access def2SVP" takes you to a platform for querying ωB97XD/def2SVP-level structures/properties and electronic spectra at the TDωB97XD/def2SVPD level.

"Access def2TZVP" takes you to a platform for querying ωB97XD/def2TZVP-level structures/properties and electronic spectra at the TDωB97XD/def2TZVPD level.

NOTE: TDωB97XD/def2TZVPD level electronic spectra are available for 3,081 out of 12,880 molecules as of 30/03/2022.

The Resolution-vs.-Accuracy Dilemma in Machine Learning Modeling of Electronic Excitation Spectra
P. Kayastha, S. Chakraborty, R. Ramakrishnan
https://doi.org/10.48550/arXiv.2110.11798