ligand_pka.txt

Index	HOMO (A)	HOMO (AH)	LUMO (A)	LUMO (AH)	charge (AH)	Charge metal (A)	epsilon	Charge metal (AH)	M-H (AH) max	Charge hydride (AH)	metal centre 	coordination number (AH)	cc_AH	coordination number (A)	cc_A	solvated PA	gas PA	Experimental pKa
66	-8.6445	-10.1335	-6.2258	-8.2335	0	-0.014	36.6	-0.026	1.1182634	0.091	6	4	14	3	13	-0.218399903	-0.27852624	22.2
73	-8.5075	-9.6578	-6.6437	-7.8461	1	-0.104	7.52	-0.04	1.096	0.131	6	4	23	3	22	-0.213526326	-0.165559157	20.7
74	-8.0415	-9.1274	-5.9522	-7.5288	0	-0.127	7.52	-0.073	1.096	0.105	6	4	23	3	22	-0.233760336	-0.285806359	24.6
205	-7.9238	-9.9455	-6.5618	-7.6717	1	-0.231	46.7	-0.16	1.032273683	0.224	7	4	58	3	57	-0.221111897	-0.170093307	20.1
206	-7.7214	-9.8041	-7.4538	-8.3053	1	-0.23	46.7	-0.169	1.031317576	0.212	7	4	58	3	57	-0.228856307	-0.179690481	18.7
207	-8.2947	-9.994	-6.8006	-8.0092	1	-0.208	46.7	-0.182	1.034049076	0.228	7	4	58	3	57	-0.213893617	-0.163633403	15.7
208	-7.7258	-9.6375	-7.577	-8.3741	1	-0.261	46.7	-0.186	1.029141319	0.207	7	4	90	3	89	-0.226916738	-0.17922681	18.2
209	-7.7286	-9.8284	-7.5766	-8.3323	1	-0.228	46.7	-0.166	1.031092281	0.212	7	4	58	3	57	-0.229355175	-0.181506773	18.6
210	-7.6228	-9.7332	-7.4507	-8.1653	1	-0.23	37.5	-0.163	1.030545428	0.21	7	4	58	3	57	-0.232003635	-0.186072311	19
211	-7.7488	-9.7893	-7.5919	-8.3137	1	-0.224	46.7	-0.162	1.030760547	0.211	7	4	58	3	57	-0.229864864	-0.184656859	18.7