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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 | -129.4637022 | -129.8013029 | 0.3376007 | -129.4543921 | 0.3469108 | ||||||
cm-1 | 2839.1 | 3167.5 | -328.5 | ||||||||
eV | -3522.886 | 0.352 | -3522.534 | -3532.073 | 0.393 | -3531.680 | 9.187 | -0.041 | 9.146 | -3522.633 | 9.440 |