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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 | -75.3084396 | -75.7035008 | 0.3950612 | 0.0000000 | 75.7035008 | ||||||
cm-1 | 667.7 | 900.7 | -233.0 | ||||||||
eV | -2049.247 | 0.083 | -2049.164 | -2059.997 | 0.112 | -2059.885 | 10.750 | -0.029 | 10.721 | 0.000 | 2059.997 |