Hartree to kJ/mol Calculator

Convert quantum chemistry energy values between Hartree units and other common energy units used in computational chemistry.

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Hartree Energy Conversions

When working with quantum chemistry calculations, you'll often encounter energy values expressed in Hartree units. These atomic units provide a natural scale for quantum mechanical calculations, but converting them to more familiar units like kilojoules per mole is essential for practical applications in chemistry and physics.

The Hartree unit, named after physicist Douglas Hartree, represents the ground state energy of the hydrogen atom in the absence of external fields. While this unit is fundamental in computational chemistry, most chemists and researchers prefer working with energy values in kJ/mol, which relate directly to experimental measurements and thermodynamic data.

The conversion between these units relies on precise physical constants. The fundamental relationship is:

kJ/mol = Hartree × 2625.5

This conversion factor comes from the relationship between atomic units and SI units, calibrated against experimental measurements.

Here's a practical conversion table showing common energy values you might encounter in quantum chemistry calculations:

Hartree (Eh) kJ/mol eV kcal/mol
0.001 2.63 0.03 0.63
0.005 13.13 0.14 3.14
0.01 26.26 0.27 6.28
0.02 52.51 0.54 12.55
0.03 78.77 0.82 18.83
0.05 131.28 1.36 31.38
0.08 210.04 2.18 50.20
0.10 262.55 2.72 62.75
0.15 393.83 4.08 94.13
0.20 525.10 5.44 125.50
0.25 656.38 6.80 156.88
0.30 787.65 8.16 188.25
0.40 1050.20 10.88 251.00
0.50 1312.75 13.61 313.75
0.60 1575.30 16.33 376.51
0.70 1837.85 19.05 439.26
0.80 2100.40 21.77 502.01
0.90 2362.95 24.49 564.76
1.00 2625.50 27.21 627.51
1.50 3938.25 40.82 941.26
2.00 5251.00 54.42 1255.02
2.50 6563.75 68.03 1568.77
3.00 7876.50 81.63 1882.53
5.00 13127.50 136.07 3137.55
10.00 26255.00 272.11 6275.09

This calculator handles all these conversions automatically. Simply enter your energy value in any supported unit, and you'll get instant conversions to all other units. The tool maintains precision across different scales, from tiny quantum effects to macroscopic chemical energies.

Whether you're analyzing molecular orbitals from Gaussian calculations, comparing computational results with experimental data, or simply converting between energy units for your research, this calculator provides the accuracy and convenience you need for quantum chemistry work.