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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 | -0.5831511 | -1.1402545 | 0.5571035 | 0.0000000 | 1.1402545 | ||||||
cm-1 | 1452.5 | 2172.7 | -720.2 | ||||||||
eV | -15.868 | 0.180 | -15.688 | -31.028 | 0.269 | -30.759 | 15.160 | -0.089 | 15.070 | 0.000 | 31.028 |