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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 | -129.9656646 | -130.3381321 | 0.3724675 | 0.0000000 | 130.3381321 | ||||||
cm-1 | 2942.2 | 2958.5 | -16.3 | ||||||||
eV | -3536.546 | 0.365 | -3536.181 | -3546.681 | 0.367 | -3546.314 | 10.135 | -0.002 | 10.133 | 0.000 | 3546.681 |