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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 | -129.4639558 | -129.8007223 | 0.3367665 | 0.0000000 | 129.8007223 | ||||||
cm-1 | 2852.2 | 3158.8 | -306.7 | ||||||||
eV | -3522.893 | 0.354 | -3522.540 | -3532.057 | 0.392 | -3531.666 | 9.164 | -0.038 | 9.126 | 0.000 | 3532.057 |