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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 | -25.5062844 | -25.8871876 | 0.3809032 | 0.0000000 | 25.8871876 | ||||||
cm-1 | 116.1 | 128.3 | -12.3 | ||||||||
eV | -694.061 | 0.014 | -694.047 | -704.426 | 0.016 | -704.410 | 10.365 | -0.002 | 10.363 | 0.000 | 704.426 |