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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 | -75.3086203 | -75.7241954 | 0.4155751 | -75.2810134 | 0.4431820 | ||||||
cm-1 | 658.6 | 901.1 | -242.5 | ||||||||
eV | -2049.252 | 0.082 | -2049.170 | -2060.560 | 0.112 | -2060.448 | 11.308 | -0.030 | 11.278 | -2048.501 | 12.060 |