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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 | -15.4914940 | -15.9118829 | 0.4203888 | 0.0000000 | 15.9118829 | ||||||
cm-1 | 1874.6 | 2707.2 | -832.6 | ||||||||
eV | -421.545 | 0.232 | -421.313 | -432.984 | 0.336 | -432.649 | 11.439 | -0.103 | 11.336 | 0.000 | 432.984 |