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Below covers updates to the SSPD 7 accessed from the Spartan’24 interface:  

 

Spartan Spectra & Properties Database (SSPD). The Spartan Spectra & Properties Database (SSPD) has added several thousand primarily drug, natural product, and pesticide molecules. The collection of ≈309k molecules and almost 10,000 transition states has collapsed the previous: memory footprint for the “base” model: ωB97X-D/6-31G*     (from 23 GB to 14 GB). Each SSPD entry contains the ωB97X-D/6-31G* geometry, frequencies, and NMR chemical shifts, energies are available from the geometry model as well as a up to three different DFT/large basis set and/or machine learning models, also available is the T1   heat of formation. IR spectra (based on ωB97X-D/6-31G* geometries/frequencies) can be displayed and vibrational motions can be animated. Additional data available includes:

 

DFT Energy Databases. Energies from three good models are available for most of the 309k molecules above: ωB97X-V  /
6-311+G(2df,2p) (≈309k), ωB97M-V  /6-311+G(2df,2p) (≈287k),  ωB97M(2)  /6-311+G(2df,2p) (≈249k). These databases are the from the training sets for 3 new machine learning (neural network) models  .  

 

Natural Products Database. The collection included in the previous SSPD has been extended and refined, and may be searched separately from the full collection. The collection has grown to ≈2800 published natural products, and includes information on only the lowest energy conformer (based on ωB97X-V/6-311+G(2df,2p)[6-311G*]//ωB97X-D/6-31G* calculations). Also provided are both calculated proton and    C chemical shifts and experimental    C shifts for this small but growing collection of published natural products molecules.

 

Transition State Database. A collection of ≈8000 transition states for concerted reactions has been added to SSPD, along with all reactants and products associated with these reactions (if they were not already present). These entries include ωB97X-V/6-311+G(2df,2p) energies and frequencies. These can be used in place of the existing library we presently utilize for transition state guessing, however, the major use is to generalize the Reactions Dialogue and provide application to activation energies (enthalpies, Gibbs energies) as well as overall reaction energies (enthalpies, Gibbs energies).

 

Custom (user-generated) database formation. New in Spartan’24, a one-step save operation for “Save to Database” operation. The minimum requirement is an ωB97X-D/6-31G* geometry. Optional are ωB97X-V/6-311+G(2df,2p) energies, ωB97X-D/6-31G* frequencies and chemical shifts. This also applies to transition states (absent the chemical shifts). The user entries can be automatically placed alongside the distributed SSPD (v 7.0).

 

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