QM-22
Datasets of molecules that are "certified" for diffusion Monte Carlo calculations of the zero-point state. Here are the citations for each dataset. Details of how the datasets were generated are molecule-specific and are given in these papers.
Data File Format
Number of atoms
Energy (hartree)
Atom label and cartesian coords (angstrom) gradient components if included (hartree/bohr)”
Acetaldehyde (singlet)
CCSD(T) and MRCI energies
“Quasiclassical trajectory calculations of the dissociation dynamics of CH3CHO at high energy yield many products”, Han, et al., J. Phys. Chem. Lett. 2, 1715 (2011). “Photodissociation of CH3CHO at 248 nm: identification of the channels of roaming, triple fragmentation and the transition state”, Han, et al., Phys. Chem. Chem. Phys. 19, 18628 (2017).
Acetaldehyde (triplet)
CCSD(T) energies
“Intersystem crossing and dynamics in O(3P)+C2H4 multichannel reaction: Experiment validates theory”, Fu, et al., Proc. Nat. Acad. Sci. 109, 9733 (2012).
Ethanol
B3LYP energies and gradients
“Permutationally invariant polynomial regression for energies and gradients using backward differentiation achieves orders of magnitude speed-up while keeping high precision compared to other machine learning methods”, Houston et al. J. Chem. Phys. 156, 044120 (2022)
Glycine
B3LYP energies and gradients
“Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics“, Conte et al., J. Chem. Phys. 153, 244301 (2020)
Malonaldehyde
CCSD(T)/CBS energies
“Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface”, Wang et al., J. Chem. Phys. 128, 224314 (2008)
Methane
B3LYP energies and gradients
“Using Gradients in Permutationally Invariant Polynomial Potential Fitting: A Demonstration for CH4 Using as Few as 100 Configurations”, Nandi et al. J. Chem. Theory Comput. 2019, 15, 2826−2835
syn-CH3CHOO
CCSD(T)/MRCI energies only
“Unimolecular dissociation dynamics of vibrationally activated CH3CHOO Criegee intermediates to OH radical products”, Kidwell et al, Nat. Chem. 8, 509–514 (2016)
Tropolone
B3LYP energies and gradients
“Permutationally Invariant Polynomial Potential Energy Surfaces for Tropolone and H atom Tunneling Dynamics”,Houston et al, J. Chem. Phys. 153 024107 (2020).
N-methyl acetamide
B3LYP energies and gradients
“Full and fragmented permutationally invariant polynomial potential energy surfaces for transand cis N-methyl acetamide and isomerization saddle points”, Nandi et al, J. Chem. Phys. 151, 084306 (2019).
Hydronium H3O+, OCHCO+, H2CO/cis-trans HCOH, formic acid dimer
CCSD(T) or MRCI energies only
“Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces” Qu et at. J. Chem.Theory Comput.14, 3381 (2018)
Summary
| Molecule | Npoints | Energies | Gradients |
|---|---|---|---|
| Acetaldehyde (singlet) | 202,518 | CCSD(T)/MRCI | No |
| Acetaldehyde (triplet) | 51,530 | CCSD(T) | No |
| Ethanol | 11,011 | B3LYP | Yes |
| Formic acid dimer | 13,475 | CCSD(T) | No |
| Glycine | 70,099 | B3LYP | Yes |
| H2CO, cis- and trans-HCOH | 34,750 | MRCI | No |
| Hydronium | 32,141 | CCSD(T) | No |
| Malonaldehyde | 11,145 | CCSD(T) | No |
| Methane | 9,000 | B3LYP | Yes |
| N-methyl acetamide | 6,607 | B3LYP | Yes |
| OCHCO+ | 7,800 | CCSD(T) | No |
| Tropolone | 6,768 | B3LYP | Yes |
| syn-CH3CHOO | 159,474 | CCSD(T)/MRCI | No |