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IV.D.1. (XII.C.1.)

Geometry Comparison

KH (Potassium hydride)


distance is atom 1 (K) to atom 2 (H)

Experimental bond length is 2.243  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.645
composite G2 2.322
G3B3 2.250
G4 2.254

Calculated bond length in Å
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) 6-311+G(3df,2p) TZVP
hartree fock HF   2.361 2.353 2.361 2.322 2.320 2.320 2.307 2.307 2.313 2.308 2.386
density functional LSDA 2.094 2.297 2.285 2.294 2.254 2.250 2.251 2.200 2.199 2.231    
SVWN   2.297     2.253   2.250          
BLYP   2.342 2.324 2.336 2.299 2.297 2.297 2.252 2.252 2.275    
B1B95         2.284              
B3LYP   2.327 2.313 2.322 2.285 2.283 2.283 2.244 2.244 2.264   2.337
B3LYPultrafine         2.285              
B3PW91   2.333 2.320 2.326 2.285 2.282 2.282 2.241 2.241 2.264    
mPW1PW91   2.327 2.316   2.280 2.278 2.278 2.239 2.238 2.261    
M06-2X         2.276              
PBEPBE   2.339 2.322 2.332 2.292 2.289 2.289 2.243 2.242 2.270    
PBEPBEultrafine         2.292              
PBE1PBE         2.281              
HSEh1PBE         2.280              
TPSSh         2.283   2.280          
Moller Plesset perturbation MP2   2.382 2.367 2.378 2.318 2.296 2.296 2.263 2.243 2.282   2.377
MP2=FULL   2.382 2.364 2.378 2.318 2.296 2.296 2.262 2.241 2.282    
MP3         2.326   2.297          
MP3=FULL         2.321   2.297          
MP4   2.403     2.332              
B2PLYP         2.293              
Configuration interaction CID   2.405 2.387 2.396 2.334     2.276        
CISD   2.419 2.396 2.409 2.342     2.277        
Quadratic configuration interaction QCISD   2.419 2.396 2.410 2.347 2.316 2.316 2.292        
QCISD(T)         2.347              
Coupled Cluster CCD   2.405 2.387 2.396 2.336 2.306 2.307 2.282        
CCSD         2.348              
CCSD(T)         2.347              

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.346   2.459   2.353 2.346
density functional B1B95 2.358          
B3LYP 2.356   2.445   2.320 2.309
Moller Plesset perturbation MP2 2.365   2.459   2.373 2.355
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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