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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 | -75.2994611 | -75.7053884 | 0.4059272 | 0.0000000 | 75.7053884 | ||||||
cm-1 | 652.7 | 880.9 | -228.2 | ||||||||
eV | -2049.003 | 0.081 | -2048.922 | -2060.048 | 0.109 | -2059.939 | 11.046 | -0.028 | 11.018 | 0.000 | 2060.048 |