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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 | -1192.6793317 | -1193.0147586 | 0.3354269 | 0.0000000 | 1193.0147586 | ||||||
cm-1 | 795.8 | 706.5 | 89.3 | ||||||||
eV | -32454.455 | 0.099 | -32454.356 | -32463.583 | 0.088 | -32463.495 | 9.127 | 0.011 | 9.138 | 0.000 | 32463.583 |