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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 | -153.2604763 | -153.4873606 | 0.2268842 | 0.0000000 | 153.4873606 | ||||||
cm-1 | 14617.0 | 14067.7 | 549.3 | ||||||||
eV | -4170.430 | 1.812 | -4168.617 | -4176.603 | 1.744 | -4174.859 | 6.174 | 0.068 | 6.242 | 0.000 | 4176.603 |