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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 | -800.8872087 | -801.2355199 | 0.3483112 | 0.0000000 | 801.2355199 | ||||||
cm-1 | 327.3 | 260.1 | 67.2 | ||||||||
eV | -21793.249 | 0.041 | -21793.209 | -21802.727 | 0.032 | -21802.695 | 9.478 | 0.008 | 9.486 | 0.000 | 21802.727 |