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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 | -114.9510987 | -115.2506018 | 0.2995031 | -114.9494105 | 0.3011913 | ||||||
cm-1 | 9063.0 | 8394.7 | 668.3 | ||||||||
eV | -3127.978 | 1.124 | -3126.855 | -3136.128 | 1.041 | -3135.088 | 8.150 | 0.083 | 8.233 | -3127.933 | 8.196 |