National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XXH-bond dimers
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III.G.1.a.

Comparison of levels of theory for P-H


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 1.3286
26
PM3 1.2763
26
PM6 1.4568
36
composite G2 1.4018
35
G3 1.4018
35
G3B3 1.4273
36
G3MP2 1.4029
3
G4 1.4243
36
CBS-Q 1.4018
35

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 1.3896
32
1.4216
36
1.4011
36
1.4262
36
1.4019
36
1.4044
36
1.4017
23
1.4052
36
1.4068
33
1.4061
36
1.4079
14
1.4120
36
1.4186
36
1.4086
36
1.4053
33
1.4180
36
1.4074
33
1.4049
33
1.4029
21
1.4045
11
1.4176
3
1.4056
3
ROHF 1.4001
8
1.4249
11
1.4022
11
1.4269
8
1.4063
12
1.4056
11
1.4051
11
1.4061
11
1.4067
8
1.4057
8
    1.4202
11
1.4101
11
1.4059
8
1.4180
8
1.4077
8
1.4051
8
  1.4054
2
   
density functional LSDA 1.4298
36
1.4549
36
1.4383
36
1.4675
36
1.4399
36
1.4398
36
1.4393
36
1.4395
36
1.4390
36
1.4376
36
  1.4423
8
1.4510
36
1.4370
36
1.4333
14
1.4491
36
1.4362
23
1.4329
14
1.4322
11
1.4316
11
   
SVWN   1.4634
36
    1.4381
32
1.4411
8
1.4392
36
1.4405
8
1.4402
8
1.4387
8
  1.4416
29
1.4532
8
1.4374
8
  1.4493
8
1.4364
8
  1.4322
11
1.4316
11
   
BLYP 1.4384
32
1.4617
36
1.4375
36
1.4683
36
1.4394
36
1.4400
36
1.4390
36
1.4393
36
1.4379
33
1.4371
33
  1.4418
8
1.4522
36
1.4356
36
  1.4504
10
    1.4315
11
1.4303
11
   
B1B95 1.4191
36
1.4297
36
1.4203
36
1.4466
36
1.4215
36
1.4223
36
1.4218
36
1.4227
36
1.4226
36
1.4213
36
  1.4245
8
1.4344
36
1.4210
36
1.4177
15
1.4324
36
1.4189
28
1.4172
15
1.4164
11
1.4158
11
   
B3LYP 1.4245
33
1.4469
36
1.4245
36
1.4530
36
1.4272
36
1.4269
36
1.4262
36
1.4264
36
1.4249
26
1.4253
36
1.4221
10
1.4295
36
1.4395
36
1.4246
36
1.4211
33
1.4372
36
1.4233
33
1.4206
33
1.4176
21
1.4194
11
1.4340
3
1.4187
3
B3LYPultrafine         1.4267
33
  1.4355
5
        1.4289
7
1.4407
8
1.4253
20
  1.4370
8
1.4229
36
  1.4203
11
1.4195
11
   
B3PW91 1.4247
26
1.4469
36
1.4245
36
1.4510
36
1.4256
36
1.4260
36
1.4254
36
1.4268
36
1.4254
26
1.4251
36
  1.4302
8
1.4381
36
1.4257
36
  1.4385
13
1.4223
6
  1.4216
11
1.4210
11
   
mPW1PW91 1.4216
27
1.4434
36
1.4199
26
1.4465
33
1.4226
36
1.4231
36
1.4225
36
1.4242
36
1.4240
33
1.4223
33
  1.4276
8
1.4354
36
1.4236
36
  1.4349
18
1.4227
8
  1.4194
11
1.4189
11
   
M06-2X 1.4101
8
1.4332
8
1.4209
36
1.4405
8
1.4181
36
1.4188
8
1.4180
8
1.4164
8
1.4174
8
1.4163
13
  1.4198
8
1.4304
8
1.4151
13
  1.4284
8
1.4146
13
  1.4125
11
1.4121
11
   
PBEPBE 1.4384
26
1.4611
33
1.4368
23
1.4639
23
1.4396
33
1.4394
33
1.4386
33
1.4401
33
1.4393
33
1.4380
33
1.4377
8
1.4436
8
1.4513
33
1.4379
33
1.4334
15
1.4507
9
1.4386
19
1.4328
15
1.4343
11
1.4334
11
   
PBEPBEultrafine         1.4419
20
            1.4432
7
1.4544
8
1.4395
8
  1.4504
8
1.4382
8
  1.4343
11
1.4335
11
   
PBE1PBE 1.4223
8
1.4248
8
1.4248
8
1.4498
8
1.4245
36
1.4248
8
1.4246
8
1.4264
8
1.4267
8
1.4254
8
  1.4295
8
1.4384
8
1.4257
8
  1.4360
8
1.4249
8
  1.4216
11
1.4210
11
   
HSEh1PBE 1.4230
8
1.4459
36
1.4251
8
1.4505
8
1.4250
36
1.4261
8
1.4249
36
1.4265
8
1.4269
8
1.4256
8
  1.4297
8
1.4390
8
1.4256
36
  1.4364
8
1.4248
8
  1.4215
11
1.4209
11
   
TPSSh   1.4439
7
1.4217
7
1.4465
7
1.4242
36
1.4218
7
1.4239
36
1.4236
7
  1.4235
36
  1.4263
7
1.4360
7
1.4248
36
  1.4329
7
1.4213
7
  1.4187
11
1.4181
11
   
wB97X-D     1.4225
37
  1.4235
37
      1.4236
37
        1.4228
37
    1.4222
37
         
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 1.4120
26
1.4396
36
1.4130
36
1.4468
36
1.4207
37
1.4068
35
1.4063
35
1.4203
37
1.4099
35
1.4127
36
  1.4167
36
1.4267
36
1.4140
36
1.4105
20
1.4283
36
1.4127
35
1.4083
16
1.4087
24
1.4102
11
1.4228
3
1.4090
3
MP2=FULL 1.4115
26
1.4398
36
1.4116
23
1.4439
23
1.4155
35
1.4058
35
1.4051
35
1.4171
36
1.4074
25
1.4094
28
  1.4150
8
1.4252
36
1.4087
28
1.4053
20
1.4291
16
1.4045
27
1.4011
15
1.4045
24
1.4047
11
1.4221
3
1.4065
3
ROMP2 1.4173
8
1.4382
8
1.4123
8
1.4429
7
1.4130
7
1.4043
7
1.4037
7
1.4177
8
1.4241
5
1.4092
7
    1.4274
8
1.4111
7
1.4084
7
1.4248
7
1.4111
7
1.4086
7
       
MP3         1.4199
33
  1.4132
36
        1.4144
7
1.4268
7
1.4136
7
        1.4114
11
1.4119
11
   
MP3=FULL         1.4241
36
  1.4110
32
        1.4140
7
1.4251
7
1.4095
7
        1.4070
11
1.4064
11
   
MP4 1.4199
1
1.4489
29
    1.4239
35
    1.4294
14
1.4137
23
    1.4196
8
1.4322
8
1.4197
33
  1.4335
8
1.4189
8
  1.4153
11
1.4157
11
   
MP4=FULL   1.4513
8
    1.4249
8
      1.4150
8
      1.4304
8
1.4146
8
  1.4315
8
1.4135
8
  1.4110
11
1.4102
11
   
B2PLYP 1.4135
1
1.4509
1
1.4223
1
1.4567
1
1.4209
29
1.4226
1
1.4169
4
1.4257
1
1.4233
1
1.4166
6
  1.4272
1
1.4367
1
1.4226
29
  1.4362
1
1.4168
6
  1.4148
4
1.4152
4
   
B2PLYP=FULL 1.4135
1
1.4406
4
1.4223
1
1.4568
1
1.4191
4
1.4223
1
1.4159
4
1.4258
1
1.4231
1
1.4227
1
  1.4271
1
1.4362
1
1.4223
1
  1.4356
1
1.4219
1
  1.4136
4
1.4133
4
   
B2PLYP=FULLultrafine         1.4229
13
                                 
Configuration interaction CID   1.4413
23
1.4139
23
1.4484
23
1.4191
36
    1.4195
36
          1.4160
6
        1.4073
11
1.4074
11
   
CISD   1.4453
29
1.4147
23
1.4496
23
1.4197
36
    1.4186
23
          1.4167
6
        1.4077
11
1.4077
11
   
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD 1.4224
1
1.4524
36
1.4289
29
1.4542
23
1.4251
36
1.4114
29
1.4108
35
1.4261
36
1.4157
32
1.4149
28
  1.4187
8
1.4313
36
1.4176
31
  1.4318
8
1.4170
13
  1.4152
13
1.4143
11
   
QCISD(T)         1.4269
36
1.4164
6
1.4161
6
1.4321
14
      1.4209
8
1.4328
29
1.4199
29
  1.4338
23
1.4194
19
  1.4162
11
1.4166
11
   
QCISD(T)=FULL                                     1.4114
3
1.4107
3
   
Coupled Cluster CCD 1.4219
1
1.4482
29
1.4176
23
1.4535
23
1.4240
36
1.4099
29
1.4093
29
1.4251
36
1.4120
23
1.4141
23
  1.4172
8
1.4301
36
1.4170
29
  1.4297
23
1.4163
19
  1.4129
11
1.4133
11
1.4272
3
1.4130
3
CCSD         1.4249
36
1.4152
6
1.4149
6
1.4921
14
  1.4155
6
  1.4183
8
1.4317
14
1.4178
16
1.4138
8
1.4316
8
1.4168
13
1.4117
6
1.4137
11
1.4139
11
   
CCSD=FULL         1.4239
13
        1.4132
6
  1.4180
8
1.4288
8
1.4122
13
1.4084
8
1.4296
8
1.4112
13
1.4114
4
1.4093
11
1.4084
11
   
CCSD(T)         1.4254
23
1.4175
14
1.4161
6
1.4319
14
      1.4207
8
1.4327
29
1.4198
29
1.4103
13
1.4337
23
1.4193
19
1.4095
12
1.4110
16
1.4165
11
1.4301
3
1.4157
3
CCSD(T)=FULL         1.4221
15
            1.4204
8
1.4308
11
1.4150
11
1.4050
13
1.4324
8
1.4143
8
1.4109
9
1.4125
12
1.4110
11
1.4294
3
1.4134
3
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ

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 1.4382
36
1.4219
36
1.4381
36
1.4225
36
1.4243
36
1.4210
36
density functional B1B95 1.4700
14
1.4464
14
       
B3LYP 1.4657
36
1.4439
36
1.4654
36
1.4435
36
1.4517
36
1.4452
36
Moller Plesset perturbation MP2 1.4603
36
1.4380
36
1.4586
36
1.4368
36
1.4423
36
1.4383
36
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.