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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 | -48.4435816 | -48.6363345 | 0.1927529 | 0.0000000 | 48.6363345 | ||||||
cm-1 | 250.9 | 722.6 | -471.7 | ||||||||
eV | -1318.217 | 0.031 | -1318.186 | -1323.462 | 0.090 | -1323.372 | 5.245 | -0.058 | 5.187 | 0.000 | 1323.462 |