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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 | -75.3123625 | -75.7459143 | 0.4335518 | 0.0000000 | 75.7459143 | ||||||
cm-1 | 640.5 | 841.4 | -200.9 | ||||||||
eV | -2049.354 | 0.079 | -2049.274 | -2061.151 | 0.104 | -2061.047 | 11.798 | -0.025 | 11.773 | 0.000 | 2061.151 |