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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 | -129.9996386 | -130.3620375 | 0.3623989 | 0.0000000 | 130.3620375 | ||||||
cm-1 | 2867.1 | 2946.5 | -79.4 | ||||||||
eV | -3537.470 | 0.355 | -3537.115 | -3547.331 | 0.365 | -3546.966 | 9.861 | -0.010 | 9.852 | 0.000 | 3547.331 |