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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 | -237.0214270 | -237.2976234 | 0.2761964 | 0.0000000 | 237.2976234 | ||||||
cm-1 | 37.3 | 251.1 | -213.8 | ||||||||
eV | -6449.681 | 0.005 | -6449.676 | -6457.197 | 0.031 | -6457.166 | 7.516 | -0.027 | 7.489 | 0.000 | 6457.197 |