III.G.1.a.

Comparison of levels of theory for N-B

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	1.3019 11
semi-empirical	PM6	1.3645 12
composite	G2	1.3818 12
	G3	1.3818 12
	G3B3	1.3925 12
	CBS-Q	1.3820 12

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
hartree fock	HF	1.3794 12	1.4025 12	1.4025 12	1.3956 12	1.3818 12	1.3814 12	1.3825 12	1.3779 12	1.3782 12	1.3775 12	1.2879 1	1.3796 12	1.3818 12	1.3777 12	1.3757 12	1.3824 12	1.3779 12	1.3760 12
hartree fock	ROHF	1.2478 2	1.2743 2	1.2345 1	1.2307 1	1.2538 3	1.2568 2	1.2581 2	1.2203 1	1.2531 2	1.2534 2			1.2583 2	1.2535 2		1.2241 1	1.2197 1
density functional	LSDA	1.4027 10	1.4146 10	1.4146 10	1.4072 10	1.3993 10	1.3988 10	1.4002 10	1.3947 10	1.3950 10	1.3945 10			1.3989 10	1.3942 10		1.3989 10	1.2647 1
	SVWN		1.4012 12			1.3849 12		1.3857 12
	BLYP	1.4101 12	1.4208 12	1.4208 12	1.4142 12	1.4046 12	1.4041 12	1.4060 12	1.4001 12	1.4006 12	1.4001 12			1.4038 12	1.3998 12
	B1B95	1.3905 12	1.4192 11	1.4192 11	1.3981 12	1.4017 11	1.4015 11	1.4026 11	1.3840 12	1.3843 12	1.3980 11			1.3878 12	1.3836 12	1.2861 3	1.3880 12	1.3900 11	1.2867 3
	B3LYP	1.3964 12	1.4092 12	1.4092 12	1.4033 12	1.3925 12	1.3920 12	1.3936 12	1.3881 12	1.3884 12	1.3882 12		1.3900 12	1.3927 12	1.3878 12	1.3858 12	1.3923 12	1.3883 12	1.3446 6
	B3LYPultrafine					1.3986 11
	B3PW91	1.3929 12	1.4075 12	1.4075 12	1.4003 12	1.3903 12	1.3899 12	1.3910 12	1.3861 12	1.3865 12	1.3864 12			1.3900 12	1.3858 12
	mPW1PW91	1.3896 12	1.4051 12	1.4051 12	1.3979 12	1.3878 12	1.3874 12	1.3885 12	1.3837 12	1.3840 12	1.3839 12			1.3875 12	1.3834 12
	M06-2X					1.3875 12
	PBEPBE	1.4033 12	1.4171 12	1.4171 12	1.4100 12	1.3998 12	1.3994 12	1.4008 12	1.3956 12	1.3959 12	1.3958 12			1.3995 12	1.3953 12	1.2999 3	1.2824 1	1.3051 2	1.3007 3
	PBEPBEultrafine					1.3400 1
	HSEh1PBE					1.3884 12
Moller Plesset perturbation	MP2FC	1.3826 12	1.4131 12	1.4131 12	1.4084 12	1.3917 12	1.3910 12	1.3937 12	1.3896 12	1.3899 12	1.3864 12		1.3905 12	1.3952 12	1.3887 12	1.3648 5	1.3992 12	1.3827 4	1.2859 3
	MP2FU	1.3824 12	1.4127 12	1.4127 12	1.4080 12	1.3899 12	1.3892 12	1.3918 12	1.3883 12	1.3885 12	1.3805 12			1.3941 12	1.3832 12	1.3612 5	1.4199 10	1.4827 2	1.2705 2
	ROMP2	1.2335 1	1.2648 1	1.2648 1	1.2608 1	1.2494 1	1.2498 1	1.2517 1	1.2463 1	1.2463 1	1.2432 1			1.2546 1	1.2452 1		1.2560 1
	MP3					1.3867 12
	MP4	1.3130 1	1.3805 6			1.3971 12				1.3568 6	1.3220 1				1.3089 4
	B2PLYP					1.3968 12		1.3983 12
Configuration interaction	CID	1.3103 1	1.4089 12	1.4089 12	1.4038 12	1.3856 12		1.3122 1	1.3824 12	1.3068 1	1.3061 1			1.3153 1	1.3060 1
Configuration interaction	CISD	1.3418 1	1.4153 12	1.4153 12	1.4101 12	1.3890 12		1.3181 1	1.3857 12	1.3144 1	1.3130 1			1.3237 1	1.3124 1
Quadratic configuration interaction	QCISD	1.3672 1	1.4272 12	1.4272 12	1.4215 12	1.3986 12	1.3980 12	1.4000 12	1.3967 11	1.2880 3	1.3074 4			1.4031 12	1.3075 4
Quadratic configuration interaction	QCISD(T)	1.3651 1				1.3109 5				1.3410 1	1.3386 1			1.3457 4	1.3295 4		1.3447 3	1.3273 3
Coupled Cluster	CCD	1.3114 1	1.4140 12	1.4140 12	1.4093 12	1.3908 12	1.3902 12	1.3924 12	1.3881 12	1.2956 4	1.2929 4			1.3947 12	1.2929 4		1.2996 3	1.2875 3
	CCSD					1.3009 3				1.3257 1	1.3243 1			1.3358 1	1.3237 1
	CCSD(T)	1.3546 1				1.3052 5				1.3358 1	1.3341 1	1.3307 1		1.3120 5	1.2999 5	1.3013 3	1.3044 4	1.2923 4	1.3182 2
	CCSD(T)=FULL					1.3103 3								1.2971 1	1.2802 1	1.2972 3	1.2981 1	1.2800 1	1.3139 2

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	1.4168 11	1.3923 12	1.4031 12	1.3869 12	1.4041 12	1.4039 12
density functional	B1B95	1.3590 1	1.3377 1
density functional	B3LYP	1.4163 12	1.4067 12	1.4123 12	1.4012 12	1.4090 12	1.4092 12
Moller Plesset perturbation	MP2FC	1.4224 12	1.4027 12	1.4133 12	1.3960 12	1.4157 12	1.4151 12

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.