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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 | -11.7053329 | -12.0636960 | 0.3583631 | 0.0000000 | 12.0636960 | ||||||
cm-1 | 5596.7 | 5827.3 | -230.6 | ||||||||
eV | -318.518 | 0.694 | -317.824 | -328.270 | 0.722 | -327.547 | 9.752 | -0.029 | 9.723 | 0.000 | 328.270 |