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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 | -204.6258468 | -204.9950545 | 0.3692077 | 0.0000000 | 204.9950545 | ||||||
cm-1 | 2093.7 | 1618.9 | 474.7 | ||||||||
eV | -5568.152 | 0.260 | -5567.893 | -5578.199 | 0.201 | -5577.998 | 10.047 | 0.059 | 10.106 | 0.000 | 5578.199 |