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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 | -2647.0638806 | -2647.4289034 | 0.3650229 | 0.0000000 | 2647.4289034 | ||||||
cm-1 | 587.4 | 363.6 | 223.8 | ||||||||
eV | -72030.271 | 0.073 | -72030.199 | -72040.204 | 0.045 | -72040.159 | 9.933 | 0.028 | 9.961 | 0.000 | 72040.204 |