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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 | -138.5438256 | -138.8778720 | 0.3340464 | 0.0000000 | 138.8778720 | ||||||
cm-1 | 5931.2 | 5435.8 | 495.5 | ||||||||
eV | -3769.969 | 0.735 | -3769.234 | -3779.059 | 0.674 | -3778.385 | 9.090 | 0.061 | 9.151 | 0.000 | 3779.059 |