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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 | -26.1326281 | -26.5691954 | 0.4365673 | 0.0000000 | 26.5691954 | ||||||
cm-1 | 4504.8 | 5509.1 | -1004.3 | ||||||||
eV | -711.105 | 0.559 | -710.546 | -722.985 | 0.683 | -722.302 | 11.880 | -0.125 | 11.755 | 0.000 | 722.985 |