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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 | -948.3104647 | -948.5984906 | 0.2880259 | 0.0000000 | 948.5984906 | ||||||
cm-1 | 3797.9 | 3681.4 | 116.5 | ||||||||
eV | -25804.840 | 0.471 | -25804.369 | -25812.678 | 0.456 | -25812.221 | 7.838 | 0.014 | 7.852 | 0.000 | 25812.678 |