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 | -547.6962130 | -548.1251368 | 0.4289237 | 0.0000000 | 548.1251368 | ||||||
cm-1 | 783.7 | 1077.4 | -293.8 | ||||||||
eV | -14903.572 | 0.097 | -14903.475 | -14915.243 | 0.134 | -14915.110 | 11.672 | -0.036 | 11.635 | 0.000 | 14915.243 |