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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 | -540.6372041 | -540.9655017 | 0.3282975 | 0.0000000 | 540.9655017 | ||||||
cm-1 | 1165.6 | 971.3 | 194.3 | ||||||||
eV | -14711.486 | 0.145 | -14711.342 | -14720.420 | 0.120 | -14720.300 | 8.933 | 0.024 | 8.958 | 0.000 | 14720.420 |