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Comparison of levels of theory for N-Be


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 AM1 1.5362
5
PM3 1.4981
5
PM6 1.4206
5
composite G2 1.5101
5
G3 1.5101
5
G3B3 1.5379
5
G4 1.5252
3
CBS-Q 1.5096
5

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.5943
5
1.6222
5
1.6222
5
1.6273
5
1.5248
5
1.5089
5
1.5112
5
1.5035
5
1.5035
5
1.5049
5
1.5926
5
1.5131
5
1.5056
5
1.5028
5
1.5186
5
1.5074
5
1.5039
5
ROHF 1.3573
1
1.5311
4
1.5311
4
1.5249
4
1.4906
4
1.4906
4
1.4930
4
1.4849
4
1.4849
4
1.3984
1
1.5388
3
1.4932
4
1.4880
4
1.4886
4
1.4989
4
1.4903
4
1.4899
4
density functional LSDA 1.5697
5
1.5739
5
1.5739
5
1.5694
5
1.5362
5
1.5362
5
1.5377
5
1.5287
5
1.5287
5
1.5329
5
1.5751
4
1.5409
5
1.5298
5
1.4323
1
1.5412
5
1.5309
5
1.4350
1
SVWN   1.5738
5
    1.5361
5
1.5605
4
1.5376
5
1.5527
4
1.5527
4
1.5580
4
1.5509
5
1.5659
4
1.5535
4
  1.5657
4
1.5539
4
 
BLYP 1.5881
5
1.5892
5
1.5892
5
1.5872
5
1.5314
5
1.5543
5
1.5565
5
1.5464
5
1.5464
5
1.5510
5
1.5941
4
1.5573
5
1.5480
5
    1.5899
2
 
B1B95 1.5783
5
1.5799
5
1.5799
5
1.5765
5
1.5382
5
1.5382
5
1.5234
4
1.5312
5
1.5312
5
1.5347
5
1.5778
4
1.5427
5
1.5325
5
1.4360
1
1.5463
5
1.5437
4
1.4391
1
B3LYP 1.5751
5
1.5770
5
1.5770
5
1.5739
5
1.5385
5
1.5385
5
1.5403
5
1.5309
5
1.5309
5
1.5353
5
1.5531
5
1.5418
5
1.5263
4
1.5291
5
1.5453
5
1.5344
5
1.5304
5
B3LYPultrafine   1.6253
2
    1.5385
5
1.5760
2
1.5751
2
1.5680
2
    1.5921
2
1.5671
4
1.5572
4
  1.5700
4
1.5332
5
 
B3PW91 1.5775
5
1.5805
5
1.5805
5
1.5773
5
1.5397
5
1.5397
5
1.5409
5
1.5332
5
1.5332
5
1.5366
5
1.5793
4
1.5445
5
1.5343
5
       
mPW1PW91 1.5759
5
1.5789
5
1.5789
5
1.5756
5
1.5376
5
1.5376
5
1.5388
5
1.5310
5
1.5310
5
1.5342
5
1.5777
4
1.5423
5
1.5322
5
  1.5706
4
1.5570
4
 
M06-2X 1.6178
4
1.6053
4
1.5365
5
1.6045
4
1.5287
4
1.5593
4
1.5592
4
1.5527
4
1.5527
4
1.5567
4
1.5750
4
1.5631
4
1.5539
4
  1.5664
4
1.5545
4
 
PBEPBE 1.5853
5
1.5914
5
1.5914
5
1.5889
5
1.5541
5
1.5541
5
1.5557
5
1.5468
5
1.5468
5
1.5507
5
1.5937
4
1.5587
5
1.5477
5
1.4498
1
1.5865
4
1.5725
4
1.4535
1
PBEPBEultrafine   1.6426
2
    1.5786
4
1.5953
2
1.5942
2
1.5877
2
    1.6122
2
1.5839
4
1.5716
4
  1.5865
4
1.5724
4
 
PBE1PBE 1.6192
4
1.6085
4
1.6085
4
1.6066
4
1.5382
5
1.5627
4
1.5627
4
1.5559
4
1.5559
4
1.5603
4
1.5783
4
1.5683
4
1.5570
4
  1.5713
4
1.5575
4
 
HSEh1PBE 1.6198
4
1.5799
5
1.6087
4
1.6070
4
1.5383
5
1.5629
4
1.5398
5
1.5560
4
1.5560
4
1.5605
4
1.5785
4
1.5684
4
1.5331
5
  1.5921
3
1.5771
3
 
TPSSh   1.6306
2
1.6306
2
1.6289
2
1.5125
4
1.5798
2
1.5125
4
1.5736
2
  1.4401
3
1.5970
2
1.5879
2
1.5070
4
  1.5899
2
1.5731
2
 
wB97X-D     1.5504
5
  1.5154
5
  1.5156
5
  1.5110
5
  1.5260
5
1.5156
5
1.5118
5
    1.5125
5
 
B97D3   1.5711
5
    1.5385
5
      1.5344
5
            1.5351
5
 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1.6029
5
1.6279
5
1.6279
5
1.6351
5
1.4739
5
1.5455
5
1.5516
5
1.4705
5
1.5484
5
1.5420
5
1.5619
5
1.5552
5
1.5479
5
1.5428
5
1.5647
5
1.5489
5
1.5555
4
MP2=FULL 1.6028
5
1.6276
5
1.6276
5
1.6348
5
1.5436
5
1.5436
5
1.5496
5
1.5471
5
1.5471
5
1.5344
5
1.5748
4
1.5539
5
1.5388
5
1.5373
5
1.5734
4
1.5398
5
1.5482
4
ROMP2 1.5508
4
1.5874
4
1.5874
4
1.5829
4
1.5450
4
1.5450
4
1.5501
4
1.5485
4
1.5485
4
1.5415
4
1.5825
3
1.5570
4
1.5486
4
1.4980
1
1.5646
4
1.4965
1
1.4957
1
MP3         1.5492
5
  1.4949
5
      1.5882
2
1.5882
2
1.5707
2
       
MP3=FULL         1.4924
5
  1.4889
5
      1.5872
2
1.5866
2
1.5564
2
       
MP4   1.5757
4
    1.5525
5
      1.5560
5
  1.5868
4
1.5819
4
1.5544
5
  1.5931
4
1.5720
4
 
MP4=FULL   1.6028
3
    1.5700
4
      1.5689
4
    1.5804
4
1.5565
4
  1.5861
4
1.5595
4
 
B2PLYP 1.6796
2
1.6246
2
1.6246
2
1.6230
2
1.5568
4
1.5773
2
1.5772
2
1.5717
2
1.5719
2
1.5749
2
1.5949
2
1.5863
2
1.5213
3
  1.5900
2
1.5725
2
 
B2PLYP=FULL 1.6796
2
1.6305
1
1.6249
2
1.6231
2
1.5804
1
1.5768
2
1.5797
1
1.5712
2
1.5712
2
1.5719
2
1.5945
2
1.5858
2
1.5683
2
  1.5873
2
1.5689
2
 
Configuration interaction CID   1.6288
5
1.6288
5
1.6349
5
1.5420
5
    1.5438
5
                 
CISD   1.5844
4
1.5844
4
1.5854
4
1.5479
5
    1.5489
5
                 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1.6037
5
1.6037
5
1.5994
5
1.5337
5
1.5337
5
1.5757
4
1.5297
5
1.5297
5
1.5258
5
1.5934
4
1.5436
5
1.5271
5
  1.5943
4
1.5904
3
 
QCISD(T)         1.5719
5
          1.6074
3
1.5767
4
1.5629
5
  1.5924
5
1.5632
5
 
QCISD(T)=FULL         1.5919
2
  1.5923
2
        1.6085
2
1.5699
2
1.5672
2
1.6103
2
1.5711
2
1.5674
2
QCISD(TQ)         1.5680
1
  1.5692
1
        1.5825
1
1.5879
2
1.5764
2
1.6173
2
1.5884
2
1.5771
2
QCISD(TQ)=FULL         1.5961
2
  1.5663
1
        1.5806
1
1.5697
2
1.5671
2
1.6127
2
1.5710
2
1.5672
2
Coupled Cluster CCD   1.6311
5
1.6311
5
1.6378
5
1.5477
5
1.5477
5
1.5529
5
1.5494
5
1.5494
5
1.5414
5
1.5767
4
1.5580
5
1.5466
5
  1.5670
5
1.5473
5
 
CCSD         1.5577
5
        1.5779
2
1.5960
4
1.5733
3
1.5652
4
1.5557
4
1.5963
4
1.5666
4
1.5565
4
CCSD=FULL         1.5717
4
        1.5653
2
1.5946
4
1.5713
3
1.5494
4
1.5472
4
1.5860
4
1.5512
4
1.5475
4
CCSD(T)         1.5807
4
          1.6037
4
1.5591
5
1.5440
5
1.5375
5
1.5695
5
1.5472
5
1.5672
4
CCSD(T)=FULL         1.5458
5
          1.6029
4
1.5911
4
1.5592
4
1.5297
5
1.5936
4
1.5615
4
1.5582
4
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.6361
5
1.5197
5
1.6274
5
1.5105
5
1.6437
5
1.6443
5
density functional B3LYP 1.5920
5
1.5535
5
1.5793
5
1.5457
5
1.5902
5
1.5897
5
Moller Plesset perturbation MP2 1.6505
5
1.5593
5
1.6425
5
1.5518
5
1.6518
5
1.6513
5
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.