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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 | -138.3979465 | -138.7090249 | 0.3110784 | 0.0000000 | 138.7090249 | ||||||
cm-1 | 5843.9 | 5371.7 | 472.3 | ||||||||
eV | -3766.000 | 0.725 | -3765.275 | -3774.465 | 0.666 | -3773.799 | 8.465 | 0.059 | 8.523 | 0.000 | 3774.465 |