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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 | -27.5083955 | -27.8465781 | 0.3381826 | 0.0000000 | 27.8465781 | ||||||
cm-1 | 10244.9 | 10775.6 | -530.8 | ||||||||
eV | -748.542 | 1.270 | -747.271 | -757.744 | 1.336 | -756.408 | 9.202 | -0.066 | 9.137 | 0.000 | 757.744 |