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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 | -2235.7224361 | -2236.0784627 | 0.3560267 | 0.0000000 | 2236.0784627 | ||||||
cm-1 | 1058.8 | 1030.4 | 28.4 | ||||||||
eV | -60837.101 | 0.131 | -60836.970 | -60846.789 | 0.128 | -60846.662 | 9.688 | 0.004 | 9.691 | 0.000 | 60846.789 |