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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 | -148.6191625 | -149.0308946 | 0.4117320 | 0.0000000 | 149.0308946 | ||||||
cm-1 | 334.6 | 458.8 | -124.1 | ||||||||
eV | -4044.133 | 0.041 | -4044.092 | -4055.337 | 0.057 | -4055.280 | 11.204 | -0.015 | 11.188 | 0.000 | 4055.337 |