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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 | -7.3114821 | -7.6760270 | 0.3645450 | 0.0000000 | 7.6760270 | ||||||
cm-1 | 2831.7 | 2803.4 | 28.3 | ||||||||
eV | -198.956 | 0.351 | -198.604 | -208.875 | 0.348 | -208.528 | 9.920 | 0.004 | 9.923 | 0.000 | 208.875 |