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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 | -92.5763413 | -92.8230431 | 0.2467018 | 0.0000000 | 92.8230431 | ||||||
cm-1 | 7069.2 | 8289.7 | -1220.5 | ||||||||
eV | -2519.130 | 0.876 | -2518.254 | -2525.843 | 1.028 | -2524.816 | 6.713 | -0.151 | 6.562 | 0.000 | 2525.843 |