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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 | -75.0224020 | -75.4293763 | 0.4069743 | 0.0000000 | 75.4293763 | ||||||
cm-1 | 562.7 | 897.5 | -334.8 | ||||||||
eV | -2041.463 | 0.070 | -2041.394 | -2052.538 | 0.111 | -2052.426 | 11.074 | -0.042 | 11.033 | 0.000 | 2052.538 |