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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 | -130.0786568 | -130.4441314 | 0.3654747 | 0.0000000 | 130.4441314 | ||||||
cm-1 | 2860.8 | 2914.2 | -53.4 | ||||||||
eV | -3539.620 | 0.355 | -3539.266 | -3549.565 | 0.361 | -3549.204 | 9.945 | -0.007 | 9.938 | 0.000 | 3549.565 |