Data availability

The QuantumPioneer datasets are available for download from the Zenodo record 10.5281/zenodo.20060606.

Data provenance

Log files generated by Gaussian and ORCA were parsed using generator.py, which relies on the FastLogfileParser package. The resulting parquet files were further processed using the scripts in scripts/qm_results. Importantly, these scripts matched the atom-mapped smiles to the respective data points.

Files generated by COSMOtherm were parsed and filtered separately to produce two master CSV files: one for transition states and the other for ground-state species. These CSV files were then split by solvent using scripts in scripts/solvation.

QuantumPioneer Property Datasets

QuantumPioneer Kinetics Dataset

quantumpioneer_kinetics_dataset.csv (39.11 MB) 🔍 📥

Column	Type	Units	Description
rxn_smi	string	—	Reaction SMILES (r1.r2>>p1.p2)
k_298	number	m³/(mol·s)	Bimolecular rate coefficient at 298 K
A_low	number	m³/(mol·s)	Arrhenius pre-exponential factor, 300–1000 K
Ea_low	number	kcal/mol	Activation energy, 300–1000 K
A_high	number	m³/(mol·s)	Arrhenius pre-exponential factor, 1000–2000 K
Ea_high	number	kcal/mol	Activation energy, 1000–2000 K
barrier	number	kcal/mol	Forward barrier (DLPNO + scaled DFT ZPE)
Hrxn	number	kcal/mol	Forward reaction enthalpy (DLPNO + scaled DFT ZPE)
deltaHrxn298	number	kcal/mol	Forward reaction enthalpy at 298 K
deltaGrxn298	number	kcal/mol	Forward reaction Gibbs energy at 298 K
P2M	number	kcal/mol	Petersson-to-Melius energy difference at 298 K

The thermodynamic properties deltaHrxn298 and deltaGrxn298 are derived from calculations using Petersson-type bond additivity corrections (BACs). Add P2M to these to obtain their Melius-type BAC-corrected versions.

QuantumPioneer Solvation Dataset

Computed solvation free energies and enthalpies at 298.15 K for solute–solvent pairs, generated by the COSMO-RS-based workflow described in the QuantumPioneer project paper. Each CSV file corresponds to a single solvent (295 solvents total) and contains solvation properties for every solute evaluated in that solvent.

The full list of solvents is available in solvents.md.

Closed-Shell Species, Open-Shell Species, and Transition States

quantumpioneer_solvation_dataset_closed_shell_species.zip (759.5 MB) 🔍 📥

quantumpioneer_solvation_dataset_open_shell_species.zip (994.9 MB) 🔍 📥

quantumpioneer_solvation_dataset_reactions.zip (1.1 GB) 🔍 📥

Column	Type	Units	Description
smiles	string	—	Canonical SMILES of the solute
Gsolv	number	kcal/mol	Solvation free energy of the solute in this solvent at 298.15 K
Hsolv	number	kcal/mol	Solvation enthalpy of the solute in this solvent at 298.15 K

Note: The transition states are represented as reaction SMILES (r1.r2>>p1.p2).

Reactions

quantumpioneer_solvation_dataset_reactions.zip (1.6 GB) 🔍 📥

Column	Type	Units	Description
rxn_smiles	string	—	Reaction SMILES (r1.r2>>p1.p2)
DDGsolv_forward	number	kcal/mol	Solvation free energy of activation in the forward direction (r1.r2>>ts)
DDGsolv_reverse	number	kcal/mol	Solvation free energy of activation in the reverse direction (p1.p2>>ts)
DDHsolv_forward	number	kcal/mol	Solvation enthalpy of activation in the forward direction (r1.r2>>ts)
DDHsolv_reverse	number	kcal/mol	Solvation enthalpy of activation in the reverse direction (p1.p2>>ts)

All energies are in kcal/mol.

Directory Structure

.
├── quantumpioneer_solvation_dataset_closed_shell_species/
│   ├── a/
│   │   ├── 2-(2-aminoethoxy)ethanol.csv
│   │   └── ...
│   ├── b/
│   └── ...
├── quantumpioneer_solvation_dataset_open_shell_species/
│   └── ...
├── quantumpioneer_solvation_dataset_reactions/
│   └── ...
└── quantumpioneer_solvation_dataset_transition_states/
    └── ...

Within each top-level category, the files are organized into subdirectories named after the first alphabetical character of the solvent name (e.g., a/, b/, …). Each CSV file is named <solvent_name>.csv, where <solvent_name> is the COSMO-RS solvent identifier.

QuantumPioneer Thermodynamics Dataset

Closed-Shell and Open-Shell Species

quantumpioneer_thermo_dataset_closed_shell_species.csv (31.8 MB) 🔍 📥

quantumpioneer_thermo_dataset_open_shell_species.csv (41.5 MB) 🔍 📥

Column	Type	Units	Description
smiles	string	—	Canonical SMILES representation of the species
H298	number	J/mol	Standard enthalpy of formation at 298 K
S298	number	J/(mol·K)	Standard entropy of formation at 298 K
Cp300	number	J/(mol·K)	Constant pressure heat capacity at 300 K
dlpno_sp_hartree	number	Hartree	DLPNO-CCSD(T)-F12d single-point energy
dft_zpe_scaled_hartree	number	Hartree	Scaled DFT zero-point energy (factor: 0.972387)
CpInf	number	J/(mol·K)	Heat capacity at infinite temperature
a0	number	—	Zeroth-order Wilhoit polynomial coefficient
a1	number	—	First-order Wilhoit polynomial coefficient
a2	number	—	Second-order Wilhoit polynomial coefficient
a3	number	—	Third-order Wilhoit polynomial coefficient
H0	number	J/mol	Wilhoit integration constant for enthalpy
S0	number	J/(mol·K)	Wilhoit integration constant for entropy
B	number	K	Wilhoit scaled temperature coefficient
P2M	number	J/mol	Petersson-to-Melius energy difference

Transition States

quantumpioneer_thermo_dataset_transition_states.csv (14.1 MB) 🔍 📥

Column	Type	Units	Description
rxn_smi	string	—	Canonical reaction SMILES (r1.r2>>p1.p2)
dlpno_sp_hartree	number	Hartree	DLPNO-CCSD(T)-F12d single-point energy
dft_zpe_scaled_hartree	number	Hartree	Scaled DFT zero-point energy (factor: 0.972387)

Notes

• All molecular structures are represented using canonical SMILES without atom map numbers

• Thermodynamic properties (H298, S298, Cp300) are calculated from DFT-optimized geometries with DLPNO-CCSD(T)-F12d single-point calculations

• The standard enthalpy of formation (H298) and Wilhoit integration constant for enthalpy (H0) derive from calculations using Petersson-type bond additivity corrections (BACs). Add P2M to either of these in order to obtain their Melius-type BAC-corrected versions.

• The Wilhoit model is described [here].

Wilhoit Model

The Wilhoit model provides a physically meaningful representation of temperature-dependent heat capacity, guaranteeing correct limits at zero and infinite temperature. The model is defined by the following equations:

Heat Capacity

$$ C_\mathrm{p}(T) = C_\mathrm{p}(0) + \left[ C_\mathrm{p}(\infty) - C_\mathrm{p}(0) \right] y^2 \left[ 1 + (y - 1) \sum_{i=0}^3 a_i y^i \right] $$

where $y \equiv T/(T + B)$ is a scaled temperature ranging from zero to one.

$C_\mathrm{p}(0)$ is the heat capacity at zero temperature, whose value is equal to 33.2579 J/(mol·K) for all species in the dataset.

Enthalpy

$$ \begin{aligned} H(T) &= H_0 + C_\mathrm{p}(0) T - \Bigg\lbrace \left(2 + \sum_{i=0}^3 a_i\right) \left[ \frac{y}{2} - 1 + \left( \frac{1}{y} - 1 \right) \ln \frac{T}{y} \right] \\ &+ y^2 \sum_{i=0}^3 \frac{y^i}{(i+2)(i+3)} \sum_{j=0}^3 f_{ij} a_j \Bigg\rbrace \left[ C_\mathrm{p}(\infty) - C_\mathrm{p}(0) \right] T \end{aligned} $$

where

$$ f_{ij} = \begin{cases} 0 & \text{if } i < j \\ 3 + j & \text{if } i = j \\ 1 & \text{if } i > j \end{cases} $$

Entropy

$$ S(T) = S_0 + C_\mathrm{p}(\infty) \ln T - \left[ C_\mathrm{p}(\infty) - C_\mathrm{p}(0) \right] \left[ \ln y + \left( 1 + y \sum_{i=0}^3 \frac{a_i y^i}{2+i} \right) y \right] $$

QuantumPioneer Quantum Mechanics Dataset

DLPNO Results

species_dlpno_results.parquet (193.3 MB) 📥

transition_state_dlpno_results.parquet (116.6 MB) 📥

Column	Type	Units	Description
smiles	string	—	SMILES with atom mapping indicating xyz and force order
route_section	string	—	Level of theory
charge	integer	—	Molecular formal charge
multiplicity	integer	—	Electron multiplicity
energy	double	Hartree	Final single-point energy
run_time	integer	s	Total run time
input_coordinates	list[list[double]]	Å	Input XYZ coordinates
dipole_au	float	a.u.	Molecular dipole
t1_diagnostic	float	—	T1 diagnostic

DFT Results

species_dft_results.parquet (2.3 GB) 📥

transition_state_dft_results.parquet (1.4 GB) 📥

Column	Type	Units	Description
smiles	string	—	SMILES with atom mapping indicating xyz and force order
route_section	string	—	Level of theory
charge	integer	e	Molecular formal charge
multiplicity	integer	—	Electron multiplicity
max_steps	integer	—	Maximum allowed optimization steps
cpu_time	integer	s	CPU time
wall_time	integer	s	Wall time
e0_h	double	Hartree	Enthalpy at 298 K
hf	double	Hartree	E0 for non-wavefunction methods
zpe_per_atom	double	Hartree	Per-atom zero-point energy
e0_zpe	double	Hartree	Gibbs free energy at 0 K
gibbs	double	Hartree	Gibbs free energy at 298 K
dipole_au	double	a.u.	Molecular dipole
homo_lumo_gap	double	Hartree	HOMO-LUMO energy gap
beta_homo_lumo_gap	double	Hartree	HOMO-LUMO energy gap for beta orbitals
dipole_moment_debye	list[float]	Debye	X, Y, and Z components of dipole moment
aniso_polarizability_au	double	a.u.	Anisotropic polarizability
iso_polarizability_au	double	a.u.	Isotropic polarizability
scf	double	Hartree	SCF energy after optimization
mulliken_charges_summed	list[list[double]]	e	Mulliken charges with protons summed into heavy atoms
frequencies	list[double]	cm⁻¹	Vibrational frequencies
frequency_modes	list[list[list[double]]]	—	Vibrational normal modes
initial_xyz	list[list[float]]	Å	Input XYZ coordinates
std_xyz	list[list[double]]	Å	Standardized XYZ coordinates after optimization
std_forces	list[list[double]]	Hartree/Bohr	Standardized forces after optimization

Note: The beta orbital HOMO-LUMO energy gap is None when multiplicity is 1 (i.e., closed-shell species).

Semiempirical Results

species_semiempirical_results.parquet (2.1 GB) 📥

transition_state_semiempirical_results.parquet (1.4 GB) 📥

Column	Type	Units	Description
smiles	string	—	SMILES with atom mapping indicating xyz and force order
route_section	string	—	Level of theory
charge	integer	e	Molecular formal charge
multiplicity	integer	—	Electron multiplicity
max_steps	integer	—	Maximum allowed optimization steps
cpu_time	integer	s	CPU time
wall_time	integer	s	Wall time
e0_h	double	Hartree	Enthalpy at 298 K
hf	double	Hartree	E0 for non-wavefunction methods
zpe_per_atom	double	Hartree	Per-atom zero-point energy
e0_zpe	double	Hartree	Gibbs free energy at 0 K
gibbs	double	Hartree	Gibbs free energy at 298 K
frequencies	list[double]	cm⁻¹	Vibrational frequencies
frequency_modes	list[list[list[double]]]	—	Vibrational normal modes
initial_xyz	list[list[float]]	Å	Input XYZ coordinates
std_xyz	list[list[double]]	Å	Standardized XYZ coordinates after optimization
std_forces	list[list[double]]	Hartree/Bohr	Standardized forces after optimization

Note: Standardized forces from semiempirical calculations are only provided for transition states. In the species dataset, this column is included for consistency, but all values are set to None.