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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 | -115.4052547 | -115.7046164 | 0.2993616 | 0.0000000 | 115.7046164 | ||||||
cm-1 | 9061.3 | 9080.4 | -19.1 | ||||||||
eV | -3140.337 | 1.123 | -3139.213 | -3148.483 | 1.126 | -3147.357 | 8.146 | -0.002 | 8.144 | 0.000 | 3148.483 |