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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 | -0.6035788 | -1.1777148 | 0.5741360 | 0.0000000 | 1.1777148 | ||||||
cm-1 | 1032.6 | 2164.5 | -1131.9 | ||||||||
eV | -16.424 | 0.128 | -16.296 | -32.047 | 0.268 | -31.779 | 15.623 | -0.140 | 15.483 | 0.000 | 32.047 |