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Comparison of levels of theory for Ga-N


Click on an entry for a histogram of the values.
The subscript refers to how many bonds of that type have been calculated.
average calculated bond lengths (Å)
Methods with predefined basis sets
semi-empirical PM3 1.7735
2
PM6 1.6345
2
composite G2 1.8756
2
G3 1.8667
2
G3B3 1.8116
2
G4 1.8000
2
CBS-Q 1.8719
2

average calculated bond lengths (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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.5164
2
1.8134
2
2.4957
2
1.8868
2
1.8755
2
1.8756
2
1.8778
2
1.8603
2
1.8603
2
1.8540
2
  1.8674
2
1.8622
2
1.8676
2
1.8561
2
1.8542
2
1.8835
2
1.8604
2
1.8562
2
ROHF   1.8753
1
3.1746
1
1.9483
1
1.9313
1
1.9313
1
1.9317
1
1.9145
1
1.9145
1
    1.9220
1
  1.9241
1
1.9083
1
1.9071
1
1.9389
1
1.9131
1
1.9094
1
density functional LSDA 1.3776
2
  1.7788
2
1.7625
2
1.7552
2
1.7552
2
1.7547
2
1.7421
2
1.7421
2
1.7475
2
  1.7487
2
  1.7538
2
1.7419
2
  1.7596
2
1.7402
2
 
BLYP 1.3924
2
1.7366
2
1.8293
2
1.8137
2
1.9368
2
1.8107
2
1.8116
2
1.7976
2
1.7976
2
1.8002
2
  1.8056
2
  1.8087
2
1.7972
2
       
B1B95 1.3878
2
  1.8133
2
1.8031
2
1.7939
2
1.7939
2
1.7936
2
1.7810
2
1.7810
2
1.7823
2
  1.7873
2
  1.7906
2
1.7801
2
  1.7242
1
1.7804
2
 
B3LYP 1.3857
2
1.7404
2
1.8231
2
1.8122
2
1.8051
2
1.8051
2
1.8060
2
1.7917
2
1.7917
2
1.7941
2
  1.7996
2
1.8068
2
1.8021
2
1.7913
2
1.7873
2
1.8115
2
1.7920
2
1.7880
2
B3LYPultrafine         1.8046
2
                1.8017
2
1.7911
2
  1.8110
2
1.7918
2
 
B3PW91 1.3873
2
1.7376
2
1.8154
2
1.8018
2
1.7932
2
1.7932
2
1.7924
2
1.7797
2
1.7797
2
1.7818
2
  1.7863
2
  1.7902
2
1.7789
2
       
mPW1PW91 1.3862
2
1.7393
2
1.8148
2
1.8020
2
1.7926
2
1.7926
2
1.7920
2
1.7791
2
1.7791
2
1.7807
2
  1.7856
2
  1.7893
2
1.7782
2
  1.7966
2
1.7784
2
 
M06-2X 1.3933
2
1.7531
2
1.8240
2
1.8174
2
1.8052
2
1.8052
2
1.8056
2
1.7966
2
1.7966
2
1.7962
2
  1.8065
2
  1.8007
2
1.7998
2
  1.8098
2
1.8014
2
 
PBEPBE 1.3925
2
1.7312
2
1.8171
2
1.7985
2
1.7928
2
1.7928
2
1.7924
2
1.7794
2
1.7794
2
1.7819
2
  1.7865
2
1.9165
2
1.7906
2
1.7787
2
  1.7975
2
1.7784
2
 
PBEPBEultrafine         1.7924
2
                1.7903
2
1.7787
2
  1.7971
2
1.7784
2
 
PBE1PBE 1.3858
2
  1.8146
2
1.8014
2
1.7915
2
1.7915
2
1.7910
2
1.7779
2
1.7779
2
1.7796
2
  1.7848
2
  1.7883
2
1.7771
2
  1.7957
2
1.7773
2
 
HSEh1PBE 1.3851
2
1.7379
2
1.8154
2
1.8027
2
1.7936
2
1.7936
2
1.7932
2
1.7799
2
1.7799
2
1.7818
2
  1.7872
2
  1.7905
2
1.7793
2
  1.7981
2
1.7795
2
 
TPSSh                   1.7885
2
                 
wB97X-D     1.8225
2
  1.8123
2
  1.8136
2
  1.8017
2
    1.8084
2
  1.8136
2
1.8009
2
    1.8031
2
 
B97D3   1.8887
2
    1.9366
2
  1.9357
2
  1.9257
2
  1.9243
2
      1.9230
2
    1.9509
2
 
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1.4588
2
1.7603
2
1.8001
2
1.8234
2
1.8157
2
1.8089
2
1.8116
2
1.8064
2
1.7994
2
1.8039
2
  1.7637
2
1.7782
2
1.7785
2
1.7583
2
1.7429
2
1.7890
2
1.7581
2
1.7409
2
MP2=FULL 1.4573
2
1.7581
2
1.8007
2
1.8056
2
1.7758
2
1.7758
2
1.7763
2
1.7562
2
1.7562
2
1.7602
2
  1.7631
2
  1.7768
2
1.7533
2
1.7288
2
1.7864
2
1.7468
2
1.7219
2
ROMP2 1.4024
1
  1.9093
1
1.9361
1
1.9253
1
1.9253
1
1.9300
1
1.9105
1
1.9105
1
1.9096
1
  1.8755
1
  1.8904
1
1.8648
1
  1.9101
1
   
MP3         1.8433
2
  1.8467
2
                       
MP4   1.7679
2
    1.8207
2
      1.8102
2
    1.7715
2
  1.7891
2
1.7643
2
  1.7999
2
1.7652
2
 
MP4=FULL   1.7657
2
    1.7876
2
      1.7642
2
        1.7872
2
1.7586
2
  1.7973
2
1.7541
2
 
Configuration interaction CID   1.7834
2
1.8323
2
1.8529
2
1.8484
2
    1.8351
2
                     
CISD   1.7823
2
1.9066
1
1.9300
1
1.9229
1
    1.8301
2
                     
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1.7983
2
1.8482
2
1.8622
2
1.8527
2
1.8527
2
1.8535
2
1.8392
2
1.8392
2
1.8381
2
  1.8041
2
  1.8204
2
1.7929
2
  1.8295
2
1.7930
2
 
QCISD(T)         1.8603
2
            1.8073
2
  1.8259
2
1.7960
2
  1.8335
2
1.7956
2
 
QCISD(TQ)         1.7858
1
  1.7847
1
            1.7530
1
1.7342
1
1.7174
1
1.7586
1
1.7317
1
1.7149
1
Coupled Cluster CCD   1.7826
2
1.8313
2
1.8526
2
1.8492
2
1.8492
2
1.8526
2
1.8361
2
1.8361
2
1.8400
2
  1.8038
2
  1.8178
2
1.7963
2
  1.8320
2
1.7976
2
 
CCSD         1.8450
2
            1.7965
2
  1.8118
2
1.7877
2
1.7728
2
1.8235
2
1.7882
2
1.7708
2
CCSD=FULL         1.8132
2
            1.7976
2
  1.8105
2
1.7838
2
1.7608
2
1.8214
2
1.7807
2
1.7548
2
CCSD(T)         1.8460
2
            1.7952
2
  1.8121
2
1.7856
2
1.7706
2
1.8221
2
1.7859
2
1.7705
2
CCSD(T)=FULL         1.8134
2
            1.7964
2
  1.8106
2
1.7818
2
1.7587
2
1.8199
2
1.7783
2
1.7545
2
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1.8761
2
  1.8778
2
  1.8772
2
3.1367
2
density functional B3LYP         1.8185
2
  1.8191
2
  1.8030
2
1.8395
2
Moller Plesset perturbation MP2         1.7862
2
  1.7825
2
  1.8043
2
1.8349
2
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.