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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 | -129.8339686 | -130.1926282 | 0.3586596 | 0.0000000 | 130.1926282 | ||||||
cm-1 | 2942.3 | 2986.9 | -44.6 | ||||||||
eV | -3532.962 | 0.365 | -3532.597 | -3542.722 | 0.370 | -3542.351 | 9.760 | -0.006 | 9.754 | 0.000 | 3542.722 |