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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 | -5150.4972408 | -5150.8762253 | 0.3789844 | 0.0000000 | 5150.8762253 | ||||||
cm-1 | 165.1 | 145.8 | 19.3 | ||||||||
eV | -140152.157 | 0.020 | -140152.137 | -140162.470 | 0.018 | -140162.452 | 10.313 | 0.002 | 10.315 | 0.000 | 140162.470 |