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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 | -153.3802145 | -153.7572344 | 0.3770199 | 0.0000000 | 153.7572344 | ||||||
cm-1 | 11442.0 | 12115.2 | -673.2 | ||||||||
eV | -4173.688 | 1.419 | -4172.269 | -4183.947 | 1.502 | -4182.445 | 10.259 | -0.083 | 10.176 | 0.000 | 4183.947 |