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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 | -2831.3210135 | -2831.4731482 | 0.1521347 | 0.0000000 | 2831.4731482 | ||||||
cm-1 | 259.7 | 224.8 | 34.9 | ||||||||
eV | -77044.163 | 0.032 | -77044.131 | -77048.303 | 0.028 | -77048.275 | 4.140 | 0.004 | 4.144 | 0.000 | 77048.303 |