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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 | -7.1286136 | -7.4809489 | 0.3523353 | 0.0000000 | 7.4809489 | ||||||
cm-1 | 2790.1 | 2768.9 | 21.2 | ||||||||
eV | -193.979 | 0.346 | -193.634 | -203.567 | 0.343 | -203.224 | 9.588 | 0.003 | 9.590 | 0.000 | 203.567 |