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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 | -956.9580639 | -957.2889471 | 0.3308832 | 0.0000000 | 957.2889471 | ||||||
cm-1 | 3633.5 | 3255.3 | 378.2 | ||||||||
eV | -26040.153 | 0.450 | -26039.703 | -26049.157 | 0.404 | -26048.753 | 9.004 | 0.047 | 9.051 | 0.000 | 26049.157 |