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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 | -5090.8213350 | -5091.1190147 | 0.2976797 | 0.0000000 | 5091.1190147 | ||||||
cm-1 | 174.6 | 169.0 | 5.5 | ||||||||
eV | -138528.294 | 0.022 | -138528.272 | -138536.394 | 0.021 | -138536.373 | 8.100 | 0.001 | 8.101 | 0.000 | 138536.394 |