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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 | -115.3352799 | -115.6321006 | 0.2968207 | 0.0000000 | 115.6321006 | ||||||
cm-1 | 9034.9 | 9022.7 | 12.3 | ||||||||
eV | -3138.433 | 1.120 | -3137.312 | -3146.509 | 1.119 | -3145.391 | 8.077 | 0.002 | 8.078 | 0.000 | 3146.509 |