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Geometry Comparison

CuH (Copper monohydride)


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

Experimental bond length is 1.463  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.481
composite G2 1.485

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 cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1.490 1.355 1.355 1.481 1.485 1.486 1.560 1.524 1.519 1.485   1.567     1.570 1.570
ROHF 1.490 1.355 1.355 1.481 1.485 1.486 1.560 1.524 1.519 1.485            
density functional LSDA 1.272 1.362 1.362 1.403 1.404 1.395 1.451 1.422 1.414 1.394         1.453  
BLYP   1.796 1.796 1.425 1.435 1.418 1.475 1.445 1.437 1.416         1.478  
B1B95 1.428   1.366 1.418 1.420 1.414 1.482 1.444 1.437 1.413         1.485  
B3LYP 1.402 1.372 1.372 1.418 1.419 1.413 1.478 1.442 1.435 1.412   1.475     1.482  
B3LYPultrafine         1.419                   1.483  
B3PW91 1.421 1.371 1.371 1.419 1.421 1.415 1.477 1.443 1.435 1.414         1.481  
mPW1PW91 1.419 1.367 1.367 1.418 1.420 1.415 1.479 1.443 1.436 1.414         1.483  
M06-2X     1.359   1.435           1.544       1.541  
PBEPBE 1.669 1.798 1.798 1.424 1.425 1.416 1.472 1.443 1.434 1.414            
PBEPBEultrafine                             1.475  
PBE1PBE         1.420                   1.484  
HSEh1PBE   1.368     1.420   1.479             1.481 1.482  
TPSSh         1.435   1.472     1.430       1.472 1.479  
wB97X-D     1.402   1.433   1.475   1.444     1.472 1.475 1.476 1.477  
B97D3   1.412     1.439   1.472   1.445   1.474 1.472   1.471 1.479 1.479
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 cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.504 1.389 1.389 1.401 1.401 1.379 1.454 1.431 1.408 1.381   1.463     1.452  
MP2=FULL 1.495 1.395 1.395 1.405 1.386 1.369 1.448 1.415 1.402 1.368         1.435  
ROMP2     1.390 1.401 1.386 1.379 1.454 1.419 1.408 1.381            
MP3         1.409   1.419               1.511  
MP3=FULL         1.428   1.485                  
MP4   1.443     1.399       1.418           1.449  
B2PLYP         1.417                 1.468 1.474  
B2PLYP=FULL                             1.471  
B2PLYP=FULLultrafine         1.418               1.471 1.469 1.471  
Configuration interaction CID   1.419 1.419 1.422 1.412     1.461             1.498  
CISD   1.434 1.434 1.428 1.417     1.462             1.496  
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 cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.507 1.507     1.654 1.494 1.478 1.460 1.498         1.493  
QCISD(T)         1.329   1.400 1.448 1.428   1.484 1.427     1.478  
QCISD(T)=FULL                             1.398  
QCISD(TQ)=FULL                             dnf  
Coupled Cluster CCD   1.465 1.465 1.416 1.404 1.396 1.482 1.459 1.443 1.401         1.494  
CCSD         1.429                   1.495  
CCSD=FULL                             1.488  
CCSD(T)         1.431           1.489       1.484  
CCSD(T)=FULL                     1.489       1.477  
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 cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.547   1.550   1.576 1.540     1.526
ROHF 1.547   1.550   1.576 1.540      
density functional B3LYP 1.469   1.471   1.498 1.470     1.472
PBEPBE                 1.467
Moller Plesset perturbation MP2 1.470   1.471   1.539 1.467     1.448
ROMP2 1.470   1.471   1.539 1.467      
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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