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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 | -114.0453547 | -114.3734315 | 0.3280768 | 0.0000000 | 114.3734315 | ||||||
cm-1 | 668.0 | 586.7 | 81.3 | ||||||||
eV | -3103.332 | 0.083 | -3103.249 | -3112.259 | 0.073 | -3112.187 | 8.927 | 0.010 | 8.938 | 0.000 | 3112.259 |