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Comparison of levels of theory for Cl-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 1.3412
5
PM3 1.2611
5
PM6 1.6540
7
composite G2 1.2838
5
G3 1.2809
6
G3B3 1.3077
6
G3MP2 1.2832
4
G4 1.3055
6
CBS-Q 1.2838
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) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 1.3550
6
1.3119
6
1.2825
6
1.3125
6
1.6365
7
1.2830
6
1.2841
6
1.2875
6
1.2884
6
1.2844
6
1.2838
6
1.2644
1
1.5825
7
1.6628
7
1.2965
6
1.2873
6
1.2855
6
1.2977
6
1.2875
6
1.2821
5
1.2895
3
1.3577
4
1.2650
1
1.2987
4
1.2880
4
1.2772
1
1.2676
1
1.2819
1
ROHF   1.3222
3
1.2908
3
1.3220
3
1.2888
3
1.2923
3
1.2906
3
1.2963
3
1.2986
3
  1.2946
3
  1.3029
3
1.2952
3
1.3067
3
1.2983
3
1.2965
3
1.3089
3
1.2986
3
1.2966
3
1.2980
2
1.2954
3
  1.3060
3
1.2956
3
     
density functional LSDA 1.3914
6
1.3292
5
1.3202
6
1.3541
6
1.3194
6
1.3185
6
1.3195
6
1.3231
6
1.3197
6
1.3174
6
1.3200
5
1.2887
1
1.3283
5
1.3288
4
1.3295
6
1.3185
6
1.3202
4
1.3298
6
1.3188
6
1.3203
4
1.3206
3
1.3185
4
  1.3311
4
1.3193
4
1.3030
1
1.2923
1
 
BLYP 1.3990
6
1.3528
6
1.3210
6
1.3558
6
1.6794
7
1.3197
6
1.3205
6
1.3238
6
1.3200
6
1.3183
6
1.3184
5
1.2897
1
1.3279
5
1.3264
4
1.3315
6
1.3174
6
1.2912
1
1.3301
6
1.3223
5
1.2913
1
1.3228
3
1.3174
4
  1.3329
4
1.3182
4
1.3055
1
1.2933
1
 
B1B95 1.3816
6
  1.3013
6
1.3334
6
1.3005
6
1.3002
6
1.3011
6
1.3040
6
1.3025
6
1.3004
6
1.2950
3
1.2745
1
1.3102
5
1.3097
4
1.3124
6
1.3010
6
1.3026
4
1.3119
6
1.3060
5
1.3027
4
1.3041
3
1.3014
4
  1.3139
4
1.3019
4
1.2876
1
1.2777
1
 
B3LYP 1.3861
6
1.3390
6
1.3082
6
1.3416
6
1.3083
6
1.3075
6
1.3083
6
1.3114
6
1.3133
5
1.3069
6
1.3031
6
1.2800
1
1.4362
7
1.6592
7
1.3196
6
1.3069
6
1.3053
6
1.3188
6
1.3070
6
1.3054
6
1.3116
3
1.3715
4
1.2809
1
1.3214
4
1.3078
4
1.2951
1
1.2838
1
1.2983
1
B3LYPultrafine 1.3419
1
1.3434
5
1.2889
1
1.3204
1
1.3082
6
1.3117
5
1.3125
5
1.3151
5
1.2871
1
1.3114
5
1.3077
5
1.2800
1
1.3167
5
1.3154
4
1.3241
5
1.3115
5
1.2819
1
1.3234
5
1.3059
6
1.2820
1
1.3116
3
1.3070
4
  1.3213
4
1.3076
4
1.2954
1
1.2832
1
 
B3PW91 1.3925
5
1.3349
6
1.3047
6
1.3363
6
1.3038
6
1.3033
6
1.3043
6
1.3082
6
1.3104
5
1.3032
6
1.3058
5
1.2784
1
1.3141
5
1.3137
4
1.3157
6
1.3049
6
1.2800
1
1.3159
6
1.3099
5
1.2800
1
1.3077
3
1.3051
4
  1.3173
4
1.3058
4
1.2922
1
1.2816
1
 
mPW1PW91 1.3893
5
1.3314
6
1.3017
6
1.3330
6
1.3008
6
1.3004
6
1.3014
6
1.3055
6
1.3035
6
1.3007
6
1.3035
5
1.2761
1
1.3115
5
1.3114
4
1.3130
6
1.3027
6
1.2779
1
1.3133
6
1.3077
5
1.2780
1
1.3051
3
1.3029
4
  1.3146
4
1.3035
4
1.2896
1
1.2795
1
 
M06-2X 1.3862
5
1.3385
5
1.4484
7
1.3386
5
1.4457
7
1.3062
5
1.3070
5
1.3098
5
1.3085
5
1.3070
5
1.3046
5
1.2764
1
1.3121
5
1.3117
4
1.3190
5
1.3076
5
1.2773
1
1.3190
5
1.3078
5
1.2773
1
1.3072
3
1.3033
4
1.2766
1
1.3164
4
1.3037
4
1.2894
1
1.2790
1
 
PBEPBE 1.3944
6
1.3483
6
1.3209
5
1.3548
5
1.3166
6
1.3153
6
1.3161
6
1.3204
6
1.3169
6
1.3146
6
1.3118
6
1.2878
1
1.3250
5
1.6498
7
1.3269
6
1.3156
6
1.3172
4
1.3315
5
1.3159
6
1.3173
4
1.3184
3
1.3157
4
  1.3283
4
1.3165
4
1.3016
1
1.2912
1
1.3055
1
PBEPBEultrafine 1.3491
1
1.3530
5
1.2962
1
1.3279
1
1.3165
6
1.3196
5
1.3205
5
1.3242
5
1.2939
1
1.3193
5
1.3167
5
1.2880
1
1.3249
5
1.3251
4
1.3315
5
1.3204
5
1.2896
1
1.3314
5
1.3207
5
1.2898
1
1.3183
3
1.3156
4
  1.3281
4
1.3164
4
1.3014
1
1.2909
1
 
PBE1PBE 1.3889
5
  1.3066
5
1.3384
5
1.6475
7
1.3050
5
1.3069
5
1.3106
5
1.3092
5
1.3066
5
1.3048
5
1.2773
1
1.3128
5
1.3128
4
1.3184
5
1.3085
5
1.2789
1
1.3190
5
1.3089
5
1.2791
1
1.3060
3
1.3042
4
  1.3155
4
1.3048
4
1.2904
1
1.2803
1
 
HSEh1PBE 1.3892
5
1.3332
6
1.3069
5
1.3390
5
1.4386
7
1.3061
5
1.3028
6
1.3107
5
1.3092
5
1.3067
5
1.3047
5
1.2774
1
1.3128
5
1.3126
4
1.3186
5
1.3040
6
1.2790
1
1.3191
5
1.3088
5
1.2792
1
1.3062
3
1.3041
4
  1.3157
4
1.3047
4
1.2906
1
1.2805
1
 
TPSSh 1.4079
4
1.3461
4
1.3145
4
1.3467
4
1.6651
7
1.3141
4
1.6680
7
1.3187
4
1.3180
4
1.6636
7
1.3141
4
  1.3220
4
1.3148
4
1.3282
4
1.5491
7
1.3163
4
1.3289
4
1.3180
4
1.3163
4
1.3185
2
1.3151
3
  1.3269
3
1.3156
3
1.2937
1
1.2829
1
 
wB97X-D 1.4014
4
1.3412
4
1.6827
7
1.3410
4
1.6818
7
1.3107
4
1.6826
7
1.3145
4
1.6795
7
1.3117
4
1.3102
4
  1.6793
7
1.3110
4
1.6844
7
1.6740
7
1.3125
4
1.3258
4
1.6765
7
1.3126
4
1.3151
2
1.3113
3
  1.3235
3
1.3119
3
1.2908
1
1.2804
1
 
B97D3 1.4169
4
1.6834
7
1.3191
4
1.3538
4
1.6706
7
1.3179
4
1.6684
7
1.3222
4
1.6732
7
1.3185
4
1.6569
7
  1.3236
4
1.3161
4
1.3308
4
1.6712
7
1.3180
4
1.3305
4
1.4106
7
1.3181
4
1.3208
2
1.3161
3
  1.3293
3
1.3168
3
1.2946
1
1.2834
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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1.3769
5
1.3334
6
1.2968
6
1.3347
6
1.6738
7
1.2880
6
1.2888
6
1.6772
7
1.2930
6
1.2963
6
1.2982
5
1.2714
1
1.4445
7
1.6383
7
1.3065
6
1.2958
6
1.2950
6
1.3098
6
1.2969
6
1.3000
5
1.2988
3
1.4852
5
1.2725
1
1.3083
4
1.2960
4
1.2877
1
1.2747
1
1.2976
1
MP2=FULL 1.3768
5
1.3335
6
1.3003
5
1.3381
5
1.2970
6
1.2867
6
1.2875
6
1.3018
6
1.2971
5
1.2987
5
1.2971
5
1.2693
1
1.3019
5
1.3008
4
1.3051
6
1.2981
5
1.2935
6
1.3084
6
1.2976
5
1.2984
5
1.2969
3
1.4803
5
1.2681
1
1.3075
4
1.2946
4
1.2864
1
1.2717
1
1.2980
1
ROMP2 1.3904
3
  1.3056
3
1.3423
3
1.3048
3
1.2970
3
1.2979
3
1.3101
3
1.3030
3
1.3073
3
1.3046
3
  1.3086
3
1.3030
3
1.3169
3
1.3070
3
  1.3208
3
    1.3083
2
1.3042
3
  1.3160
3
1.3042
3
     
MP3 1.3357
1
1.3177
1
1.2815
1
1.3214
1
1.2989
6
1.2702
1
1.6673
7
1.2865
1
1.2739
1
1.2753
1
1.2984
5
1.2717
1
1.3017
5
1.3028
4
1.3113
5
1.3001
5
1.2735
1
1.2891
1
1.2752
1
1.2741
1
1.2996
3
1.2963
4
  1.3091
4
1.2963
4
1.2888
1
1.2754
1
 
MP3=FULL   1.3446
4
1.3071
4
1.3449
4
1.6749
7
1.2956
4
1.6715
7
1.3121
4
1.3025
4
1.3054
4
1.3035
4
  1.3080
4
1.3008
4
1.3159
4
1.3046
4
  1.3194
4
1.3040
4
  1.3065
2
1.3024
3
  1.3158
3
1.3033
3
1.2875
1
1.2724
1
 
MP4 1.3397
1
1.3390
6
1.2841
1
1.3245
1
1.3010
6
1.2722
1
1.2730
1
1.2903
2
1.2990
5
1.2774
1
1.3012
5
1.2748
1
1.3039
5
1.3052
4
1.3129
5
1.4192
7
1.2763
1
1.3166
5
1.3040
5
1.2773
1
1.3011
3
1.2987
4
  1.3106
4
1.2987
4
1.2915
1
1.2782
1
 
MP4=FULL 1.3397
1
1.3427
5
1.2841
1
1.3245
1
1.3040
5
1.2711
1
1.2719
1
1.2903
1
1.2993
5
1.2754
1
1.3001
5
1.2729
1
1.2800
1
1.3033
4
1.3114
5
1.3006
5
1.2750
1
1.3151
5
1.3003
5
1.2757
1
1.2992
3
1.2965
4
  1.3096
4
1.2975
4
1.2902
1
1.2752
1
 
B2PLYP 1.3862
5
1.3388
5
1.3053
5
1.3407
5
1.4512
7
1.3026
5
1.3035
5
1.3094
5
1.3058
5
1.3056
5
1.3027
5
1.2758
1
1.3100
5
1.3093
4
1.3175
5
1.6618
7
1.2773
1
1.3186
5
1.3065
5
1.2776
1
1.3051
3
1.3015
4
  1.3147
4
1.3019
4
1.2910
1
1.2793
1
 
B2PLYP=FULL 1.3990
4
1.3341
5
1.3109
4
1.3466
4
1.3052
5
1.3083
4
1.3031
5
1.3150
4
1.3121
4
1.3116
4
1.3091
4
  1.3167
4
1.3087
4
1.3237
4
1.3121
4
  1.3250
4
1.3122
4
  1.3140
2
1.3094
3
  1.3227
3
1.3101
3
1.2906
1
1.2784
1
 
B2PLYP=FULLultrafine 1.3990
4
1.3452
4
1.3108
4
1.3465
4
1.3105
4
1.3082
4
1.3091
4
1.3149
4
1.3121
4
1.3116
4
1.3090
4
  1.3166
4
1.3087
4
1.3234
4
1.3120
4
  1.3249
4
1.3121
4
  1.3136
2
1.3094
3
  1.3224
3
1.3100
3
1.2906
1
1.2784
1
 
Configuration interaction CID 1.3414
1
1.3394
5
1.3002
5
1.3404
5
1.2971
6
1.2699
1
1.2705
1
1.3017
6
1.2736
1
1.2737
1
1.2953
5
1.2699
1
1.2764
1
1.2996
4
1.3095
5
1.2930
6
1.2712
1
1.2871
1
1.2726
1
1.2716
1
1.2982
3
1.2940
4
  1.3079
4
1.2941
4
1.2868
1
1.2730
1
 
CISD 1.3425
1
1.3381
6
1.3007
5
1.3424
5
1.2974
6
  1.2712
1
1.3055
5
1.2738
1
1.2738
1
1.2957
5
1.2704
1
1.2771
1
1.3000
4
1.3101
5
1.2934
6
1.2716
1
1.2878
1
1.2731
1
1.2721
1
1.2987
3
1.2944
4
  1.3085
4
1.2944
4
1.2875
1
1.2735
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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.3425
1
1.3413
6
1.3077
6
1.3455
5
1.3009
6
1.2900
6
1.2910
6
1.3059
6
1.2989
5
1.3021
5
1.2995
5
1.2732
1
1.3039
5
1.3036
4
1.3090
6
1.2970
6
1.2749
1
1.3160
5
1.3022
5
1.2755
1
1.3014
3
1.2973
4
1.2744
1
1.3108
4
1.2973
4
1.2904
1
1.2767
1
 
QCISD(T) 1.3426
1
1.3234
1
1.2857
1
1.3265
1
1.3026
6
1.2734
2
1.2743
2
1.3082
6
1.2776
1
1.2783
1
1.3019
5
1.2755
1
1.3054
5
1.3059
4
1.3103
6
1.2990
6
1.2768
1
1.3177
5
1.3046
5
1.2777
1
1.3111
2
1.2994
4
  1.3119
4
1.2995
4
1.2925
1
1.2788
1
 
QCISD(T)=FULL         1.3101
4
  1.2999
4
      1.3071
4
    1.3039
4
1.3188
4
1.3078
4
1.3081
4
1.3225
4
1.3073
4
1.3086
4
1.3091
2
1.3054
3
  1.3185
3
1.3064
3
1.2912
1
1.2758
1
 
QCISD(TQ)   1.3236
1
1.2859
1
1.3267
1
1.3047
4
1.2736
1
1.2948
4
1.2917
1
1.2777
1
1.2785
1
1.3007
4
1.2756
1
1.2809
1
1.3067
3
1.3132
4
1.3023
4
1.3020
4
1.3167
4
1.3036
4
1.3025
4
1.2851
1
1.2750
1
  1.2893
1
1.2751
1
     
QCISD(TQ)=FULL         1.3104
3
  1.3002
3
      1.3074
3
    1.3047
3
1.3193
3
1.3085
3
1.3087
3
1.3232
3
1.3081
3
                 
Coupled Cluster CCD 1.3414
1
1.3386
6
1.3034
5
1.3428
5
1.3003
6
1.2892
6
1.2901
6
1.3051
6
1.2978
5
1.3014
5
1.2987
5
1.2724
1
1.3029
5
1.3031
4
1.3081
6
1.2963
6
1.2742
1
1.3150
5
1.3015
5
1.2748
1
1.3004
3
1.2968
4
1.2737
1
1.3101
4
1.2968
4
1.2894
1
1.2760
1
 
CCSD 1.3425
1
1.3228
1
1.2843
1
1.3261
1
1.3009
6
1.2724
2
1.2731
2
1.2898
2
1.2759
1
1.3021
5
1.2994
5
1.2731
1
1.3039
5
1.3036
4
1.3090
6
1.2970
6
1.3005
5
1.3159
5
1.3022
5
1.3009
5
1.3014
3
1.2973
4
1.2739
1
1.3107
4
1.2973
4
1.2903
1
1.2766
1
 
CCSD=FULL 1.3424
1
1.3229
1
1.2842
1
1.3260
1
1.3039
5
1.2713
1
1.2719
1
1.2897
1
1.2761
1
1.3000
5
1.2982
5
1.2710
1
1.3039
5
1.3015
4
1.3115
5
1.2991
5
1.2989
5
1.3144
5
1.2984
5
1.2993
5
1.2993
3
1.2949
4
1.2695
1
1.3095
4
1.2956
4
1.2890
1
1.2735
1
 
CCSD(T) 1.3426
1
1.3235
1
1.2857
1
1.3265
1
1.3026
6
1.2912
6
1.2923
6
1.3082
6
1.3005
5
1.3038
5
1.2977
6
1.2754
1
1.3053
5
1.3059
4
1.3103
6
1.2990
6
1.3031
5
1.3177
5
1.3045
5
1.3037
5
1.3111
2
1.2993
4
1.2764
1
1.3119
4
1.2993
4
1.2924
1
1.2788
1
 
CCSD(T)=FULL 1.3426
1
1.3235
1
1.2857
1
1.3265
1
1.3260
5
1.2723
1
1.2731
1
1.2919
1
1.2778
1
1.2763
1
1.3008
5
1.2735
1
1.3055
5
1.3039
4
1.3127
5
1.3013
5
1.3015
5
1.3162
5
1.3008
5
1.3021
5
1.3004
3
1.2972
4
1.2722
1
1.3109
4
1.2980
4
1.2911
1
1.2758
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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ

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 1.2772
1
1.2676
1
  1.2819
1
1.3174
6
1.2916
6
1.3268
6
1.2935
6
1.3069
6
1.3129
6
density functional LSDA 1.3030
1
1.2923
1
    1.3431
1
1.3121
1
1.3484
1
1.3130
1
1.3310
1
1.3283
1
BLYP 1.3055
1
1.2933
1
    1.3407
1
1.3103
1
1.3450
1
1.3090
1
1.3270
1
1.3308
1
B1B95 1.2876
1
1.2777
1
    1.3246
2
1.2969
2
1.3294
2
1.2959
2
1.3115
2
1.3110
2
B3LYP 1.2951
1
1.2838
1
  1.2983
1
1.3495
6
1.3188
6
1.3562
6
1.3186
6
1.3364
6
1.3401
6
B3LYPultrafine 1.2954
1
1.2832
1
    1.3279
1
1.2990
1
1.3328
1
1.2989
1
1.3149
1
1.3182
1
B3PW91 1.2922
1
1.2816
1
    1.3238
1
1.2961
1
1.3304
1
1.2965
1
1.3124
1
1.3151
1
mPW1PW91 1.2896
1
1.2795
1
    1.3210
1
1.2933
1
1.3270
1
1.2937
1
1.3092
1
1.3120
1
M06-2X 1.2894
1
1.2790
1
    1.3210
1
1.2939
1
1.3256
1
1.2936
1
1.3083
1
1.3115
1
PBEPBE 1.3016
1
1.2912
1
  1.3055
1
1.3367
1
1.3069
1
1.3419
1
1.3068
1
1.3236
1
1.3263
1
PBEPBEultrafine 1.3014
1
1.2909
1
    1.3367
1
1.3069
1
1.3419
1
1.3068
1
1.3236
1
1.3261
1
PBE1PBE 1.2904
1
1.2803
1
    1.3221
1
1.2943
1
1.3280
1
1.2946
1
1.3100
1
1.3127
1
HSEh1PBE 1.2906
1
1.2805
1
    1.3225
1
1.2946
1
1.3282
1
1.2949
1
1.3104
1
1.3132
1
TPSSh 1.2937
1
1.2829
1
               
wB97X-D 1.2908
1
1.2804
1
    1.3493
4
1.3207
4
1.3586
4
1.3223
4
1.3387
4
1.3429
4
B97D3 1.2946
1
1.2834
1
               
Moller Plesset perturbation MP2 1.2877
1
1.2747
1
  1.2976
1
1.3383
6
1.3080
6
1.3480
6
1.3090
6
1.3245
6
1.3327
6
MP2=FULL 1.2864
1
1.2717
1
  1.2980
1
1.3209
1
1.2895
1
1.3279
1
1.2894
1
1.3067
1
1.3153
1
MP3 1.2888
1
1.2754
1
    1.3265
1
1.2935
1
1.3328
1
1.2929
1
1.3116
1
1.3184
1
MP3=FULL 1.2875
1
1.2724
1
               
MP4 1.2915
1
1.2782
1
    1.3295
1
1.2959
1
1.3364
1
1.2956
1
1.3146
1
1.3218
1
MP4=FULL 1.2902
1
1.2752
1
    1.3295
1
1.2959
1
1.3364
1
1.2956
1
1.3146
1
1.3228
1
B2PLYP 1.2910
1
1.2793
1
    1.3229
1
1.2933
1
1.3287
1
1.2930
1
1.3095
1
1.3147
1
B2PLYP=FULL 1.2906
1
1.2784
1
               
B2PLYP=FULLultrafine 1.2906
1
1.2784
1
               
Configuration interaction CID 1.2868
1
1.2730
1
    1.3288
1
1.2927
1
1.3350
1
1.2920
1
1.3141
1
1.3201
1
CISD 1.2875
1
1.2735
1
    1.3300
1
1.2930
1
1.3363
1
1.2923
1
1.3154
1
1.3216
1
Quadratic configuration interaction QCISD 1.2904
1
1.2767
1
    1.3314
1
1.2958
1
1.3382
1
1.2959
1
1.3165
1
1.3236
1
QCISD(T) 1.2925
1
1.2788
1
    1.3316
1
1.2974
1
1.3388
1
1.2972
1
1.3169
1
1.3243
1
QCISD(T)=FULL 1.2912
1
1.2758
1
               
QCISD(TQ)         1.3317
1
1.2977
1
1.3389
1
1.2976
1
1.3170
1
1.3245
1
Coupled Cluster CCD 1.2894
1
1.2760
1
    1.3300
1
1.2954
1
1.3367
1
1.2950
1
1.3151
1
1.3219
1
CCSD 1.2903
1
1.2766
1
    1.3313
1
1.2958
1
1.3381
1
1.2960
1
1.3164
1
1.3236
1
CCSD=FULL 1.2890
1
1.2735
1
    1.3313
1
1.2958
1
1.3381
1
1.2960
1
1.3164
1
1.3243
1
CCSD(T) 1.2924
1
1.2788
1
    1.3316
1
1.2974
1
1.3387
1
1.2972
1
1.3169
1
1.3243
1
CCSD(T)=FULL 1.2911
1
1.2758
1
    1.3316
1
1.2974
1
1.3387
1
1.2972
1
1.3169
1
1.3252
1
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.