Full reaction mechanism mapping — from reactant to product, every TS located
Nudged elastic band and QST3 transition state search with automatic IRC confirmation. Get complete energy profiles for elementary reaction steps with quantitative activation barriers.
Three complementary approaches to transition state location
Nudged Elastic Band
Chain-of-states method for minimum energy path (MEP) determination. Provides full geometry along the reaction coordinate. Ideal for complex multi-step reactions with unclear TS geometry.
Quadratic Synchronous Transit
Three-structure TS guess interpolation (reactant, TS estimate, product). Faster than NEB for single elementary steps where approximate TS geometry is known.
Intrinsic Reaction Coordinate
Follows the steepest descent path from TS downhill to reactant and product minima. Confirms TS connectivity and provides the complete Gibbs free energy profile.
Structured energy data — ready for downstream analysis
Every reaction pathway job returns activation energy, reaction energy, Gibbs corrections, zero-point energy, and full geometry along the MEP. Export as JSON, CSV, or download XYZ files for every point.
- ΔG‡ (activation free energy, kcal/mol)
- ΔE‡ (electronic activation energy)
- ΔHrxn, ΔGrxn (reaction thermochemistry)
- Imaginary frequency at TS
- IRC path points with energies and geometries
{
"job_id": "rxn_8f3a2c",
"method": "NEB+IRC",
"functional": "B3LYP-D4",
"activation_energy_kcal": 18.43,
"delta_G_rxn_kcal": -4.21,
"ts_imaginary_freq_cm": -342.7,
"neb_images": 16,
"converged": true
}