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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -340.4712735 | -340.8287062 | 0.3574327 | 0.0000000 | 340.8287062 | ||||||
cm-1 | 2889.8 | 2850.9 | 38.9 | ||||||||
eV | -9264.695 | 0.358 | -9264.336 | -9274.421 | 0.353 | -9274.067 | 9.726 | 0.005 | 9.731 | 0.000 | 9274.421 |