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Comparison of levels of theory for C-Se


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 1.6910
7
PM6 1.7660
9
composite G2 1.8341
6
G3 1.8134
4
G3B3 1.8022
9
G4 1.8131
8
CBS-Q 1.8248
6

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 1.7632
9
1.8250
9
1.7983
9
1.8124
9
1.7799
9
1.7796
9
1.7507
8
1.7864
9
1.7861
9
1.7554
7
1.8391
2
1.7858
9
1.7801
9
1.7880
9
1.7846
9
1.7855
4
1.7886
9
1.7861
6
1.8032
3
ROHF         1.7977
1
                           
density functional LSDA 1.7388
8
1.7276
4
1.7672
8
1.7788
8
1.7507
8
1.7503
8
1.7403
8
1.7544
8
1.7544
8
1.7478
7
  1.8096
4
  1.7601
8
1.7507
8
1.6981
2
1.7572
8
1.7692
6
1.6250
1
BLYP 1.7896
9
1.8423
9
1.8258
9
1.8420
9
1.8095
9
1.8105
9
1.8002
9
1.8168
9
1.8168
9
1.7952
9
  1.8561
4
  1.8197
9
1.8124
9
  1.9000
3
1.9902
2
 
B1B95 1.7428
8
  1.7708
8
1.8050
9
1.7611
7
1.7747
9
1.7652
9
1.7808
9
1.7807
9
1.7632
9
  1.8165
4
  1.7827
9
1.7770
9
1.7020
2
1.7810
9
1.7885
8
1.7700
1
B3LYP 1.7735
9
1.8248
9
1.8062
9
1.8207
9
1.7882
8
1.7900
9
1.7810
9
1.7958
9
1.7957
9
1.7767
9
  1.7934
9
1.7892
9
1.7987
9
1.7921
9
1.8821
2
1.7976
9
1.7909
9
1.7948
3
B3LYPultrafine   1.8537
4
    1.7923
6
1.8273
4
1.8230
4
1.8352
4
      1.8344
4
  1.8363
4
1.8597
5
  1.8376
4
1.8116
8
 
B3PW91 1.7694
9
1.8184
9
1.7987
9
1.8114
9
1.7815
9
1.7810
9
1.7717
9
1.7866
9
1.7864
9
1.7687
9
  1.8239
4
  1.7894
9
1.7831
9
  1.8640
3
1.8926
4
 
mPW1PW91 1.7655
9
1.8149
9
1.7949
9
1.8071
9
1.7774
9
1.7770
9
1.7679
9
1.7826
9
1.7825
9
1.7651
9
  1.8197
4
  1.7849
9
1.7794
9
  1.7934
5
1.8167
4
 
M06-2X 1.7888
4
1.8456
4
1.7981
9
1.8351
4
1.7767
9
1.8123
4
1.8078
4
1.8219
4
1.8218
4
1.8027
6
  1.8230
4
  1.8212
4
1.8257
6
  1.8224
4
1.8254
6
 
PBEPBE 1.7799
9
1.8309
9
1.8124
9
1.8259
9
1.7949
9
1.7944
9
1.7846
9
1.8009
9
1.8007
9
1.7912
8
  1.8378
4
1.7949
9
1.8032
9
1.7968
9
1.6416
1
1.8229
7
1.8378
6
1.6416
1
PBEPBEultrafine   1.8576
4
    1.8584
5
1.8296
4
1.8254
4
1.8385
4
      1.8378
4
  1.8390
4
1.8345
4
  1.8403
4
1.8343
4
 
PBE1PBE 1.7910
4
  1.8264
4
1.8355
4
1.7764
9
1.8121
4
1.8069
4
1.8193
4
1.8190
4
1.7963
4
  1.8189
4
  1.8199
4
1.8159
4
  1.8210
4
1.8158
4
 
HSEh1PBE 1.7919
4
1.8156
9
1.8276
4
1.8374
4
1.7780
9
1.8133
4
1.7686
9
1.8211
4
1.8208
4
1.7979
4
  1.8207
4
  1.8218
4
1.7804
9
  1.8230
4
1.8176
4
 
TPSSh 1.9487
2
1.8524
4
1.8374
4
1.8479
4
1.7860
9
1.8227
4
1.7764
9
1.8309
4
1.9624
2
1.7993
7
  1.8303
4
  1.8314
4
1.7878
9
  1.8325
4
1.8265
4
 
wB97X-D 1.9363
2
1.9709
2
1.7945
9
1.9737
2
1.7737
9
1.9435
2
1.7640
9
1.9495
2
1.7798
9
1.9226
2
  1.7782
9
  1.7656
9
1.7773
9
  1.9495
2
1.7759
9
 
B97D3 1.9647
2
1.8304
9
1.9809
2
2.0106
2
1.7962
9
1.9714
2
1.7862
9
1.9774
2
1.8024
9
1.9441
2
1.7944
9
1.9771
2
  1.9745
2
1.7978
9
  1.9772
2
1.7973
9
 
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 1.8004
8
1.8521
8
1.8298
7
1.8257
9
1.8099
7
1.7944
9
1.7858
9
1.8122
7
1.7864
9
1.7781
9
  1.7790
9
1.7720
9
1.7881
9
1.7943
8
  1.7900
9
1.8084
7
 
MP2=FULL 1.7980
7
1.8517
8
1.8299
8
1.8242
9
1.7915
9
1.7902
9
1.7816
9
1.7826
9
1.7814
9
1.7625
9
  1.8225
4
  1.7864
9
1.7900
7
  1.8062
5
1.8058
6
 
MP3         1.7948
6
  1.7803
9
        1.8188
4
  1.8241
4
1.8116
4
       
MP3=FULL   1.9925
2
1.9761
2
1.9967
2
1.7867
9
1.9488
2
1.7771
9
1.9549
2
1.9511
2
1.9097
2
  1.8193
4
  1.8224
4
1.8057
4
  1.9569
2
1.9312
2
 
MP4 1.8354
1
1.8951
7
    1.8233
8
      1.8215
6
    1.8395
4
  1.8441
4
1.7782
7
  1.8498
4
1.8313
4
 
MP4=FULL   1.8796
4
    1.8344
4
      1.8403
4
        1.8421
4
1.8244
4
  1.8472
4
1.7077
2
 
B2PLYP 1.8056
4
1.8579
4
1.8419
4
1.8543
4
1.7891
9
1.8261
4
1.8218
4
1.8338
4
1.8331
4
1.8118
6
  1.8312
4
  1.8338
4
1.7852
9
  1.8365
4
1.8313
6
 
B2PLYP=FULL 1.8055
4
1.8577
4
1.8416
4
1.8538
4
1.8255
4
1.8245
4
1.8202
4
1.8324
4
1.8316
4
1.8032
4
  1.8313
4
  1.8331
4
1.8247
4
  1.8357
4
1.8237
4
 
B2PLYP=FULLultrafine 1.9465
2
1.9865
2
1.9707
2
1.9939
2
1.9590
3
1.9547
2
1.9521
2
1.9606
2
1.9592
2
1.9254
2
  1.9604
2
  1.9578
2
1.9506
2
  1.9614
2
1.9493
2
 
Configuration interaction CID 1.6750
1
1.8149
7
1.7897
7
1.8272
6
1.7856
9
    1.7740
7
1.6670
1
                   
CISD 1.6891
1
1.8416
6
1.8142
6
1.8333
6
1.7874
9
    1.7759
7
1.6735
1
                   
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 1.7872
3
1.8467
9
1.8189
9
1.8400
9
1.8144
8
1.8123
8
1.7931
6
1.7981
9
1.7970
9
1.7768
9
  1.8272
4
  1.8123
8
1.7972
8
  1.8366
4
1.8233
6
 
QCISD(T) 1.7156
1
      1.7988
9
  1.6893
1
1.8773
3
      1.8332
4
  1.7914
7
1.7874
7
  1.7929
7
1.8173
5
 
QCISD(T)=FULL         1.8283
4
  1.8226
4
            1.8357
4
1.8175
4
  1.8400
4
1.8146
4
 
QCISD(TQ)                                 1.7124
2
   
Coupled Cluster CCD 1.7741
3
1.8333
9
1.8102
9
1.8259
9
1.7929
9
1.7912
9
1.7704
7
1.7952
9
1.7941
9
1.7759
9
  1.8211
4
  1.8036
8
1.7863
6
  1.8013
6
1.7728
6
 
CCSD 1.6906
1
      1.8101
8
  1.6720
1
1.6819
1
  1.8747
4
  1.8248
4
  1.8018
5
1.8015
7
  1.8053
5
1.8214
6
 
CCSD=FULL         1.8274
6
        1.8550
4
  1.8250
4
  1.8280
4
1.8155
6
  1.8316
4
1.8117
6
 
CCSD(T) 1.7113
1
      1.8163
7
1.9616
2
1.8676
3
1.8756
3
1.9614
2
1.9325
2
  1.8320
4
  1.7922
7
1.7893
6
  1.7933
7
1.8157
5
 
CCSD(T)=FULL         1.8553
5
            1.8323
4
  1.8085
5
1.7900
5
  1.8390
4
1.8136
4
 
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         1.8312
9
  1.8301
9
  1.8286
9
1.8222
9
density functional B1B95         1.8736
2
         
B3LYP         1.8448
9
  1.8428
9
  1.8368
9
1.8314
9
wB97X-D         1.9894
2
  1.9879
2
  1.9874
2
1.9818
2
Moller Plesset perturbation MP2         1.8524
9
  1.8488
9
  1.8455
9
1.8407
9
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.