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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 | -199.8950651 | -200.1462978 | 0.2512327 | 0.0000000 | 200.1462978 | ||||||
cm-1 | 828.8 | 712.4 | 116.3 | ||||||||
eV | -5439.421 | 0.103 | -5439.319 | -5446.258 | 0.088 | -5446.169 | 6.836 | 0.014 | 6.851 | 0.000 | 5446.258 |