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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 | -74.6564009 | -74.9542799 | 0.2978789 | -74.5314575 | 0.4228224 | ||||||
cm-1 | 566.6 | 832.4 | -265.8 | ||||||||
eV | -2031.504 | 0.070 | -2031.434 | -2039.610 | 0.103 | -2039.506 | 8.106 | -0.033 | 8.073 | -2028.104 | 11.506 |