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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 | -89.8154350 | -90.0421024 | 0.2266675 | 0.0000000 | 90.0421024 | ||||||
cm-1 | 799.4 | 908.7 | -109.2 | ||||||||
eV | -2444.002 | 0.099 | -2443.903 | -2450.170 | 0.113 | -2450.058 | 6.168 | -0.014 | 6.154 | 0.000 | 2450.170 |