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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 | -129.8244459 | -130.1919198 | 0.3674740 | 0.0000000 | 130.1919198 | ||||||
cm-1 | 2972.9 | 3058.0 | -85.0 | ||||||||
eV | -3532.703 | 0.369 | -3532.334 | -3542.702 | 0.379 | -3542.323 | 9.999 | -0.011 | 9.989 | 0.000 | 3542.702 |