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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 | -195.3174273 | -195.7288336 | 0.4114063 | 0.0000000 | 195.7288336 | ||||||
cm-1 | 641.1 | 626.5 | 14.6 | ||||||||
eV | -5314.857 | 0.079 | -5314.778 | -5326.052 | 0.078 | -5325.975 | 11.195 | 0.002 | 11.197 | 0.000 | 5326.052 |