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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 | -130.1526736 | -130.5275706 | 0.3748970 | -130.1388901 | 0.3886805 | ||||||
cm-1 | 2865.7 | 2943.8 | -78.1 | ||||||||
eV | -3541.634 | 0.355 | -3541.279 | -3551.836 | 0.365 | -3551.471 | 10.201 | -0.010 | 10.192 | -3541.259 | 10.577 |