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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 | -115.7368871 | -116.0534124 | 0.3165253 | 0.0000000 | 116.0534124 | ||||||
cm-1 | 9041.8 | 8660.0 | 381.8 | ||||||||
eV | -3149.361 | 1.121 | -3148.240 | -3157.974 | 1.074 | -3156.900 | 8.613 | 0.047 | 8.660 | 0.000 | 3157.974 |