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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 | -115.2616062 | -115.6464420 | 0.3848358 | 0.0000000 | 115.6464420 | ||||||
cm-1 | 10011.2 | 10744.7 | -733.5 | ||||||||
eV | -3136.428 | 1.241 | -3135.187 | -3146.900 | 1.332 | -3145.568 | 10.472 | -0.091 | 10.381 | 0.000 | 3146.900 |