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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 | -138.7566937 | -139.0860344 | 0.3293407 | 0.0000000 | 139.0860344 | ||||||
cm-1 | 5680.2 | 5197.6 | 482.6 | ||||||||
eV | -3775.762 | 0.704 | -3775.057 | -3784.723 | 0.644 | -3784.079 | 8.962 | 0.060 | 9.022 | 0.000 | 3784.723 |