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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 | -130.0218759 | -130.3909578 | 0.3690819 | 0.0000000 | 130.3909578 | ||||||
cm-1 | 3029.3 | 3111.9 | -82.6 | ||||||||
eV | -3538.075 | 0.376 | -3537.700 | -3548.118 | 0.386 | -3547.733 | 10.043 | -0.010 | 10.033 | 0.000 | 3548.118 |