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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 | -115.6982668 | -116.0083642 | 0.3100974 | 0.0000000 | 116.0083642 | ||||||
cm-1 | 9059.3 | 8604.6 | 454.7 | ||||||||
eV | -3148.310 | 1.123 | -3147.187 | -3156.748 | 1.067 | -3155.681 | 8.438 | 0.056 | 8.495 | 0.000 | 3156.748 |