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XVII.C.1.

Calculated Ionization Energy for CH4 (Methane)

Experimental Ionization Energy is 12.61 ± 0.01 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.
Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite CBS-Q 12.465
Ionization Energies in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 11.416 11.953 11.953 11.892 11.777 11.589 11.589 11.696 11.517 11.513 11.525 11.475 11.485 11.487 11.450 11.481 11.486
density functional LSDA 12.534 13.135 13.135 13.106 13.022 12.916 12.979 13.086 12.968 12.866   12.842 12.951   12.884    
BLYP 11.947 12.432 12.432 12.401 12.317 12.218 12.304 12.410 12.306 12.173   12.161 12.297        
B1B95 12.214 12.644 12.644 12.602 12.514 12.391 12.434 12.525 12.403 12.341   12.306 12.387        
B3LYP 12.240 12.717 12.717 12.674 12.584 12.471 12.529 12.631 12.515 12.419 12.524 12.395 12.503 12.508 12.438 12.502 12.508
B3LYPultrafine         12.584                        
B3PW91 12.279 12.738 12.738 12.678 12.576 12.449 12.484 12.580 12.450 12.390   12.357 12.429        
mPW1PW91 12.260 12.704 12.720 12.658 12.536 12.404 12.442 12.535 12.417 12.359   12.313 12.381        
M06-2X         12.644                        
PBEPBE 12.054 12.547 12.547 12.504 12.405 12.286 12.353 12.451 12.328 12.232   12.220 12.313        
Moller Plesset perturbation MP2FC 11.626 12.437 12.437 12.397 12.399 12.386 12.408 12.422 12.416 12.442 12.409 12.331 12.545 12.601 12.394 12.566 12.610
MP2FU   12.438     12.404 12.395 12.417 12.428 12.423     12.339 12.566        
MP3         12.368                        
MP4   12.462     12.406                        
B2PLYP             12.463                    
Configuration interaction CID         12.318     12.322                  
CISD         12.323                        
Quadratic configuration interaction QCISD   12.443     12.385 12.381 12.398 12.400 12.400     12.321 12.509        
QCISD(T)         12.396             12.340 12.546        
Coupled Cluster CCD   12.451     12.378 12.379 12.394 12.392       12.322 12.508        
CCSD(T)                       12.339 12.545   12.411 12.567  
CCSD(T)=FULL         12.399             12.348 12.568   12.419 12.591  
Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 11.781 11.644 11.814 11.692 11.887 11.890
density functional B3LYP 12.517 12.414 12.615 12.525 12.661 12.658
Moller Plesset perturbation MP2FC 12.251 12.255 12.324 12.359 12.380 12.383
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.