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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 | -22.3062540 | -22.4588980 | 0.1526440 | 0.0000000 | 22.4588980 | ||||||
cm-1 | 389.7 | 359.9 | 29.8 | ||||||||
eV | -606.984 | 0.048 | -606.936 | -611.138 | 0.045 | -611.093 | 4.154 | 0.004 | 4.157 | 0.000 | 611.138 |