III.G.1.a.

Comparison of levels of theory for P-F

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	1.5022 3
	PM3	1.5341 15
	PM6	1.5467 15
composite	G2	1.5685 12
	G3	1.5599 15
	G3B3	1.5910 15
	CBS-Q	1.5704 10
molecular mechanics	DREIDING	1.4910 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)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z
hartree fock	HF	1.6165 14	1.6071 15	1.5599 15	1.6599 15	1.5599 15	1.5599 15	1.5633 15	1.5554 15	1.5554 15	1.5406 15	1.5290 12	1.5596 15	1.5880 15	1.5440 15	1.5717 4	1.5810 15	1.5432 15	1.5688 4	1.5278 12
hartree fock	ROHF					1.6467 2	1.5950 1	1.6055 1	1.5946 1					1.6281 1	1.5775 1
density functional	LSDA	1.6675 15	1.6248 15	1.5745 15	1.6909 15	1.5821 15	1.5821 15	1.5916 15	1.5836 15	1.5836 15	1.5610 15			1.6103 15	1.5745 15	1.6033 2	1.6117 15	1.6040 3	1.6799 1
	SVWN		1.6370 15			1.5737 12		1.5910 15
	BLYP	1.6986 14	1.6684 15	1.6110 10	1.7238 15	1.6126 15	1.6126 15	1.6252 15	1.6227 10	1.6165 15	1.5915 15			1.6411 15	1.6067 15		1.6351 12
	B1B95	1.6607 15	1.6222 15	1.5759 15	1.6877 15	1.5799 15	1.5818 15	1.5895 15	1.5818 15	1.5818 15	1.5635 15			1.6097 15	1.5706 15	1.5991 3	1.6102 14	1.6024 3	1.5948 3
	B3LYP	1.6697 15	1.6440 15	1.5850 15	1.6981 15	1.5910 15	1.5910 15	1.6007 15	1.5924 15	1.6284 3	1.5707 15	1.5666 12	1.6002 15	1.6192 15	1.5828 15	1.6104 4	1.6460 7	1.6052 7	1.6076 4	1.5643 12
	B3LYPultrafine					1.5909 15
	B3PW91	1.6606 3	1.6422 15	1.5827 15	1.6951 15	1.5877 15	1.5877 15	1.6022 10	1.5878 15	1.6230 3	1.5682 15			1.6156 15	1.5781 15		1.6054 12
	mPW1PW91	1.6343 4	1.6367 15	1.6163 3	1.6894 15	1.5831 15	1.5831 15	1.5907 15	1.5827 15	1.5828 15	1.5639 15			1.6109 15	1.5947 7		1.6005 12
	M06-2X					1.5776 15
	PBEPBE	1.6798 3	1.6625 15	1.6393 3	1.7527 3	1.6058 15	1.6058 15	1.6166 15	1.6080 15	1.6079 15	1.5863 15	1.5827 12		1.6325 12	1.5985 15	1.6261 3	1.6644 1	1.6156 5	1.6218 3	1.6165 1
	PBEPBEultrafine					1.5969 12
	HSEh1PBE					1.5825 14
Moller Plesset perturbation	MP2FC	1.6383 3	1.6352 15	1.5807 15	1.7003 15	1.5914 15	1.5914 15	1.6019 15	1.5828 15	1.5828 15	1.5740 7		1.5933 15	1.6171 15	1.5962 7	1.6017 4	1.6485 7	1.6109 4	1.6030 3	1.5571 12
	MP2FU	1.6383 3	1.6603 7	1.6167 3	1.7380 3	1.5889 15	1.5947 10	1.6067 10	1.5823 15	1.6181 3	1.5980 3			1.6397 7	1.6087 3	1.5992 4	1.6385 5	1.5978 1	1.5994 2	1.5538 12
	MP3					1.5839 15
	MP4		1.6937 3			1.6193 7			1.6236 1	1.6280 3					1.6006 6
	B2PLYP					1.5887 15		1.5985 15
Configuration interaction	CID		1.6722 3	1.6113 3	1.7288 3	1.5838 10			1.6079 4
Configuration interaction	CISD		1.6783 3	1.6157 3	1.7349 3	1.5854 10			1.6111 3
Quadratic configuration interaction	QCISD		1.6237 15	1.6246 3	1.7492 3	1.5989 12	1.6323 3	1.6433 4	1.6056 7	1.5807 15	1.6074 3			1.6615 4	1.6077 4					1.5935 1
Quadratic configuration interaction	QCISD(T)					1.6322 4			1.6225 1					1.6666 3	1.6150 3		1.6678 3	1.6145 3
Coupled Cluster	CCD		1.6758 3	1.6147 3	1.7338 3	1.5860 15	1.6242 3	1.6345 3	1.6136 4	1.6138 3	1.6001 3			1.6526 4	1.6032 3		1.6545 3	1.6011 3
	CCSD					1.5947 10			1.6166 1
	CCSD(T)		1.6770 1			1.5120 8	1.6263 1	1.6443 1	1.6216 1	1.6216 1		1.6074 1		1.6627 4	1.6114 4	1.5942 1	1.6660 4	1.6124 4		1.5970 1
	CCSD(T)=FULL					1.6306 3										1.5914 1

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	1.6808 15	1.5738 15	1.6784 15	1.5741 15	1.6624 15	1.6560 15
density functional	B1B95	1.7065 12	1.5943 12
density functional	B3LYP	1.7256 15	1.6101 15	1.7232 15	1.6120 15	1.7063 15	1.6979 15
Moller Plesset perturbation	MP2FC	1.7398 15	1.6139 15	1.7346 15	1.6147 15	1.7162 15	1.7067 15

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.