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

Geometry Comparison

GeH (germylidene)


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

Experimental bond length is 1.588  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.529
composite G2 1.598
G3B3 1.617
G4 1.604
CBS-Q 1.598

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) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.457 1.606 1.604 1.594 1.598 1.580 1.579 1.593 1.587 1.573 1.591 1.588 1.587 1.591 1.588 1.587
ROHF   1.606 1.604 1.594 1.598 1.580 1.599 1.593 1.587   1.591 1.588 1.587 1.591 1.588 1.587
density functional BLYP   1.641 1.642 1.636 1.636 1.610 1.610 1.626 1.621 1.606 1.632 1.619        
B1B95 1.407 1.618 1.618 1.611 1.611 1.611 1.590 1.605 1.599 1.584 1.606 1.597   1.605 1.597  
B3LYP   1.625 1.624 1.618 1.618 1.597 1.596 1.610 1.605 1.590 1.614 1.604 1.601 1.612 1.604 1.601
B3LYPultrafine         1.619                   1.604  
B3PW91   1.626 1.623 1.614 1.614 1.594 1.593 1.607 1.601 1.586 1.609 1.601        
mPW1PW91   1.623 1.619 1.610 1.610 1.590 1.589 1.604 1.598 1.583 1.604 1.597   1.603 1.597  
PBEPBE   1.642 1.640 1.631 1.631 1.607 1.606 1.623 1.617 1.600 1.626 1.616   1.623 1.616  
TPSSh         1.609   1.590         1.598        
Moller Plesset perturbation MP2 1.475 1.623 1.613 1.611 1.613 1.583 1.582 1.604 1.591 1.574 1.592 1.574 1.564 1.593 1.573 1.559
MP2=FULL 1.473 1.623 1.613 1.610 1.611 1.578 1.577 1.597 1.579 1.560 1.591 1.568   1.589 1.560 1.529
ROMP2 1.474 1.613 1.613 1.612 1.613 1.583 1.582 1.604 1.590 1.575 1.591 1.574   1.593    
MP3         1.621   1.586                  
MP3=FULL         1.617   1.580                  
MP4   1.637     1.627       1.598     1.583        
B2PLYP                       1.591        
Configuration interaction CID   1.637 1.624 1.625 1.624     1.616                
CISD   1.640 1.625 1.628 1.627     1.618                
Quadratic configuration interaction QCISD   1.642 1.629 1.630 1.630 1.591 1.590 1.621 1.599 1.581 1.600 1.584   1.602 1.583  
QCISD(T)         1.632           1.602 1.585        
Coupled Cluster CCD   1.639 1.626 1.627 1.627 1.589 1.588 1.618 1.598 1.579 1.599 1.583   1.601 1.582  
CCSD         1.630           1.600 1.585        
CCSD(T)         1.632           1.602 1.586 1.576 1.604 1.585  
CCSD(T)=FULL         1.630             1.581 1.556 1.600 1.573  

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 1.623   1.616   1.611 1.619
density functional B3LYP 1.643   1.640   1.630 1.641
Moller Plesset perturbation MP2 1.644   1.638   1.629 1.642
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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