Qeq_inputs_outputs.zip
adsorption-results_by-framework-Adsorption.csv
770.2 kB
adsorption-results_by-framework-ESP.csv
162.4 kB
adsorption-results_by-framework-Valid.csv
127.7 kB
adsorption-results_by-framework.xls
3.1 MB
figures_ddec-vs-eqeq-vs-mepo_by-atom
11_Na_eqeq+mepo-charges.csv
7.7 kB
11_Na_eqeq+mepo-charges.png
303.7 kB
12_Mg_eqeq+mepo-charges.csv
17.8 kB
12_Mg_eqeq+mepo-charges.png
281.8 kB
13_Al_eqeq+mepo-charges.csv
11.2 kB
13_Al_eqeq+mepo-charges.png
287.4 kB
14_Si_eqeq+mepo-charges.csv
2.9 kB
14_Si_eqeq+mepo-charges.png
279.3 kB
15_P_eqeq+mepo-charges.csv
35.1 kB
15_P_eqeq+mepo-charges.png
339.5 kB
16_S_eqeq+mepo-charges.csv
71.2 kB
16_S_eqeq+mepo-charges.png
357.2 kB
17_Cl_eqeq+mepo-charges.csv
41.0 kB
17_Cl_eqeq+mepo-charges.png
334.5 kB
19_K_eqeq+mepo-charges.csv
3.4 kB
19_K_eqeq+mepo-charges.png
279.4 kB
1_H_eqeq+mepo-charges.csv
4.7 MB
1_H_eqeq+mepo-charges.png
405.9 kB
20_Ca_eqeq+mepo-charges.csv
8.5 kB
20_Ca_eqeq+mepo-charges.png
277.4 kB
21_Sc_eqeq+mepo-charges.csv
860 Bytes
21_Sc_eqeq+mepo-charges.png
268.0 kB
22_Ti_eqeq+mepo-charges.csv
1.8 kB
22_Ti_eqeq+mepo-charges.png
267.4 kB
23_V_eqeq+mepo-charges.csv
12.5 kB
23_V_eqeq+mepo-charges.png
328.6 kB
24_Cr_eqeq+mepo-charges.csv
3.1 kB
24_Cr_eqeq+mepo-charges.png
287.8 kB
25_Mn_eqeq+mepo-charges.csv
54.0 kB
25_Mn_eqeq+mepo-charges.png
376.6 kB
26_Fe_eqeq+mepo-charges.csv
23.3 kB
26_Fe_eqeq+mepo-charges.png
333.1 kB
27_Co_eqeq+mepo-charges.csv
71.1 kB
27_Co_eqeq+mepo-charges.png
331.1 kB
28_Ni_eqeq+mepo-charges.csv
26.2 kB
28_Ni_eqeq+mepo-charges.png
323.8 kB
29_Cu_eqeq+mepo-charges.csv
145.4 kB
29_Cu_eqeq+mepo-charges.png
461.0 kB
30_Zn_eqeq+mepo-charges.csv
182.1 kB
30_Zn_eqeq+mepo-charges.png
333.1 kB
31_Ga_eqeq+mepo-charges.csv
5.0 kB
31_Ga_eqeq+mepo-charges.png
305.5 kB
32_Ge_eqeq+mepo-charges.csv
508 Bytes
32_Ge_eqeq+mepo-charges.png
264.3 kB
33_As_eqeq+mepo-charges.csv
420 Bytes
33_As_eqeq+mepo-charges.png
263.9 kB
34_Se_eqeq+mepo-charges.csv
3.1 kB
34_Se_eqeq+mepo-charges.png
263.2 kB
35_Br_eqeq+mepo-charges.csv
7.6 kB
35_Br_eqeq+mepo-charges.png
284.5 kB
37_Rb_eqeq+mepo-charges.csv
1.4 kB
37_Rb_eqeq+mepo-charges.png
270.3 kB
38_Sr_eqeq+mepo-charges.csv
5.9 kB
38_Sr_eqeq+mepo-charges.png
278.1 kB
39_Y_eqeq+mepo-charges.csv
6.1 kB
39_Y_eqeq+mepo-charges.png
282.3 kB
3_Li_eqeq+mepo-charges.csv
8.3 kB
3_Li_eqeq+mepo-charges.png
290.0 kB
41_Nb_eqeq+mepo-charges.csv
1.3 kB
41_Nb_eqeq+mepo-charges.png
267.9 kB
42_Mo_eqeq+mepo-charges.csv
9.5 kB
42_Mo_eqeq+mepo-charges.png
319.5 kB
44_Ru_eqeq+mepo-charges.csv
772 Bytes
44_Ru_eqeq+mepo-charges.png
263.0 kB
45_Rh_eqeq+mepo-charges.csv
508 Bytes
45_Rh_eqeq+mepo-charges.png
263.4 kB
46_Pd_eqeq+mepo-charges.csv
772 Bytes
46_Pd_eqeq+mepo-charges.png
262.4 kB
47_Ag_eqeq+mepo-charges.csv
29.5 kB
47_Ag_eqeq+mepo-charges.png
316.0 kB
48_Cd_eqeq+mepo-charges.csv
83.3 kB
48_Cd_eqeq+mepo-charges.png
305.4 kB
49_In_eqeq+mepo-charges.csv
5.1 kB
49_In_eqeq+mepo-charges.png
292.7 kB
4_Be_eqeq+mepo-charges.csv
1.5 kB
4_Be_eqeq+mepo-charges.png
263.2 kB
50_Sn_eqeq+mepo-charges.csv
860 Bytes
50_Sn_eqeq+mepo-charges.png
267.5 kB
51_Sb_eqeq+mepo-charges.csv
508 Bytes
51_Sb_eqeq+mepo-charges.png
264.4 kB
52_Te_eqeq+mepo-charges.csv
2.7 kB
52_Te_eqeq+mepo-charges.png
265.9 kB
53_I_eqeq+mepo-charges.csv
8.5 kB
53_I_eqeq+mepo-charges.png
284.2 kB
55_Cs_eqeq+mepo-charges.csv
952 Bytes
55_Cs_eqeq+mepo-charges.png
269.1 kB
56_Ba_eqeq+mepo-charges.csv
6.4 kB
56_Ba_eqeq+mepo-charges.png
303.2 kB
57_La_eqeq+mepo-charges.csv
14.9 kB
57_La_eqeq+mepo-charges.png
321.5 kB
5_B_eqeq+mepo-charges.csv
5.5 kB
5_B_eqeq+mepo-charges.png
271.9 kB
6_C_eqeq+mepo-charges.csv
6.9 MB
6_C_eqeq+mepo-charges.png
687.5 kB
72_Hf_eqeq+mepo-charges.csv
596 Bytes
72_Hf_eqeq+mepo-charges.png
262.4 kB
74_W_eqeq+mepo-charges.csv
6.3 kB
74_W_eqeq+mepo-charges.png
298.6 kB
75_Re_eqeq+mepo-charges.csv
7.1 kB
75_Re_eqeq+mepo-charges.png
265.5 kB
77_Ir_eqeq+mepo-charges.csv
248 Bytes
77_Ir_eqeq+mepo-charges.png
260.0 kB
78_Pt_eqeq+mepo-charges.csv
826 Bytes
78_Pt_eqeq+mepo-charges.png
265.6 kB
79_Au_eqeq+mepo-charges.csv
1.5 kB
79_Au_eqeq+mepo-charges.png
268.6 kB
7_N_eqeq+mepo-charges.csv
1.4 MB
7_N_eqeq+mepo-charges.png
439.6 kB
80_Hg_eqeq+mepo-charges.csv
1.3 kB
80_Hg_eqeq+mepo-charges.png
263.7 kB
82_Pb_eqeq+mepo-charges.csv
1.2 kB
83_Bi_eqeq+mepo-charges.csv
1.6 kB
83_Bi_eqeq+mepo-charges.png
273.5 kB
8_O_eqeq+mepo-charges.csv
2.7 MB
8_O_eqeq+mepo-charges.png
589.8 kB
9_F_eqeq+mepo-charges.csv
81.9 kB
9_F_eqeq+mepo-charges.png
321.6 kB
figures_ddec-vs-iqeq_by-atom
11_Na_iqeq-charges.csv
3.5 kB
11_Na_iqeq-charges.png
219.0 kB
12_Mg_iqeq-charges.csv
8.9 kB
12_Mg_iqeq-charges.png
213.4 kB
13_Al_iqeq-charges.csv
5.2 kB
13_Al_iqeq-charges.png
210.5 kB
14_Si_iqeq-charges.csv
1.4 kB
14_Si_iqeq-charges.png
212.3 kB
15_P_iqeq-charges.csv
17.3 kB
15_P_iqeq-charges.png
246.6 kB
16_S_iqeq-charges.csv
37.8 kB
16_S_iqeq-charges.png
262.2 kB
17_Cl_iqeq-charges.csv
21.5 kB
17_Cl_iqeq-charges.png
238.0 kB
19_K_iqeq-charges.csv
1.7 kB
19_K_iqeq-charges.png
214.0 kB
1_H_iqeq-charges.csv
2.4 MB
20_Ca_iqeq-charges.csv
4.6 kB
20_Ca_iqeq-charges.png
215.6 kB
21_Sc_iqeq-charges.csv
391 Bytes
21_Sc_iqeq-charges.png
208.5 kB
22_Ti_iqeq-charges.csv
991 Bytes
22_Ti_iqeq-charges.png
208.6 kB
23_V_iqeq-charges.csv
6.1 kB
23_V_iqeq-charges.png
224.1 kB
24_Cr_iqeq-charges.csv
1.5 kB
24_Cr_iqeq-charges.png
215.1 kB
25_Mn_iqeq-charges.csv
28.5 kB
25_Mn_iqeq-charges.png
246.6 kB
26_Fe_iqeq-charges.csv
12.6 kB
26_Fe_iqeq-charges.png
235.7 kB
27_Co_iqeq-charges.csv
38.5 kB
27_Co_iqeq-charges.png
245.2 kB
28_Ni_iqeq-charges.csv
14.1 kB
28_Ni_iqeq-charges.png
238.2 kB
29_Cu_iqeq-charges.csv
68.2 kB
29_Cu_iqeq-charges.png
268.0 kB
30_Zn_iqeq-charges.csv
91.9 kB
30_Zn_iqeq-charges.png
243.3 kB
31_Ga_iqeq-charges.csv
2.4 kB
31_Ga_iqeq-charges.png
211.0 kB
32_Ge_iqeq-charges.csv
207 Bytes
32_Ge_iqeq-charges.png
208.7 kB
33_As_iqeq-charges.csv
223 Bytes
33_As_iqeq-charges.png
209.3 kB
34_Se_iqeq-charges.csv
1.7 kB
34_Se_iqeq-charges.png
209.0 kB
35_Br_iqeq-charges.csv
3.9 kB
35_Br_iqeq-charges.png
213.3 kB
37_Rb_iqeq-charges.csv
632 Bytes
37_Rb_iqeq-charges.png
209.8 kB
38_Sr_iqeq-charges.csv
3.2 kB
38_Sr_iqeq-charges.png
214.0 kB
39_Y_iqeq-charges.csv
3.3 kB
39_Y_iqeq-charges.png
212.0 kB
3_Li_iqeq-charges.csv
4.3 kB
3_Li_iqeq-charges.png
215.9 kB
41_Nb_iqeq-charges.csv
687 Bytes
41_Nb_iqeq-charges.png
209.8 kB
42_Mo_iqeq-charges.csv
4.8 kB
42_Mo_iqeq-charges.png
233.3 kB
44_Ru_iqeq-charges.csv
415 Bytes
44_Ru_iqeq-charges.png
207.9 kB
45_Rh_iqeq-charges.csv
271 Bytes
45_Rh_iqeq-charges.png
208.9 kB
46_Pd_iqeq-charges.csv
415 Bytes
46_Pd_iqeq-charges.png
208.0 kB
47_Ag_iqeq-charges.csv
15.9 kB
47_Ag_iqeq-charges.png
234.5 kB
48_Cd_iqeq-charges.csv
45.0 kB
48_Cd_iqeq-charges.png
243.5 kB
49_In_iqeq-charges.csv
2.8 kB
49_In_iqeq-charges.png
218.5 kB
4_Be_eqeq-charges.png
91.2 kB
4_Be_iqeq-charges.csv
543 Bytes
4_Be_iqeq-charges.png
207.4 kB
50_Sn_iqeq-charges.csv
431 Bytes
50_Sn_iqeq-charges.png
208.6 kB
51_Sb_iqeq-charges.csv
263 Bytes
51_Sb_iqeq-charges.png
209.0 kB
52_Te_iqeq-charges.csv
1.4 kB
52_Te_iqeq-charges.png
208.7 kB
53_I_iqeq-charges.csv
4.2 kB
53_I_iqeq-charges.png
216.4 kB
55_Cs_iqeq-charges.csv
463 Bytes
55_Cs_iqeq-charges.png
209.4 kB
56_Ba_iqeq-charges.csv
3.2 kB
56_Ba_iqeq-charges.png
216.5 kB
57_La_iqeq-charges.csv
7.5 kB
57_La_iqeq-charges.png
223.4 kB
5_B_iqeq-charges.csv
2.9 kB
5_B_iqeq-charges.png
211.7 kB
6_C_iqeq-charges.csv
3.5 MB
6_C_iqeq-charges.png
315.1 kB
72_Hf_iqeq-charges.csv
319 Bytes
72_Hf_iqeq-charges.png
206.8 kB
74_W_iqeq-charges.csv
3.2 kB
74_W_iqeq-charges.png
225.4 kB
75_Re_iqeq-charges.csv
3.9 kB
75_Re_iqeq-charges.png
210.3 kB
77_Ir_iqeq-charges.csv
131 Bytes
77_Ir_iqeq-charges.png
206.4 kB
78_Pt_iqeq-charges.csv
424 Bytes
78_Pt_iqeq-charges.png
208.6 kB
79_Au_iqeq-charges.csv
681 Bytes
79_Au_iqeq-charges.png
207.6 kB
7_N_iqeq-charges.csv
738.2 kB
7_N_iqeq-charges.png
292.0 kB
80_Hg_iqeq-charges.csv
703 Bytes
80_Hg_iqeq-charges.png
208.4 kB
82_Pb_iqeq-charges.csv
655 Bytes
82_Pb_iqeq-charges.png
210.5 kB
83_Bi_iqeq-charges.csv
831 Bytes
83_Bi_iqeq-charges.png
211.2 kB
8_O_iqeq-charges.csv
1.4 MB
8_O_iqeq-charges.png
381.9 kB
9_F_iqeq-charges.csv
42.0 kB
9_F_iqeq-charges.png
219.2 kB
figures_ddec-vs-pqeq-vs-mepo_by-atom
11_Na_pqeq+mepo-charges.csv
4.9 kB
11_Na_pqeq+mepo-charges.png
240.2 kB
12_Mg_pqeq+mepo-charges.csv
11.3 kB
12_Mg_pqeq+mepo-charges.png
228.6 kB
13_Al_pqeq+mepo-charges.csv
7.0 kB
13_Al_pqeq+mepo-charges.png
227.4 kB
14_Si_pqeq+mepo-charges.csv
1.9 kB
14_Si_pqeq+mepo-charges.png
226.4 kB
15_P_pqeq+mepo-charges.csv
22.5 kB
15_P_pqeq+mepo-charges.png
267.1 kB
16_S_pqeq+mepo-charges.csv
45.9 kB
16_S_pqeq+mepo-charges.png
265.9 kB
17_Cl_pqeq+mepo-charges.csv
26.3 kB
17_Cl_pqeq+mepo-charges.png
263.8 kB
19_K_pqeq+mepo-charges.csv
2.1 kB
19_K_pqeq+mepo-charges.png
229.0 kB
1_H_pqeq+mepo-charges.csv
3.0 MB
20_Ca_pqeq+mepo-charges.csv
5.4 kB
20_Ca_pqeq+mepo-charges.png
230.3 kB
21_Sc_pqeq+mepo-charges.csv
536 Bytes
21_Sc_pqeq+mepo-charges.png
220.6 kB
22_Ti_pqeq+mepo-charges.csv
1.2 kB
22_Ti_pqeq+mepo-charges.png
219.2 kB
23_V_pqeq+mepo-charges.csv
8.1 kB
23_V_pqeq+mepo-charges.png
249.3 kB
24_Cr_pqeq+mepo-charges.csv
2.0 kB
24_Cr_pqeq+mepo-charges.png
231.1 kB
25_Mn_pqeq+mepo-charges.csv
34.3 kB
25_Mn_pqeq+mepo-charges.png
252.1 kB
26_Fe_pqeq+mepo-charges.csv
14.8 kB
26_Fe_pqeq+mepo-charges.png
250.2 kB
27_Co_pqeq+mepo-charges.csv
45.2 kB
27_Co_pqeq+mepo-charges.png
248.3 kB
28_Ni_pqeq+mepo-charges.csv
16.7 kB
28_Ni_pqeq+mepo-charges.png
256.9 kB
29_Cu_pqeq+mepo-charges.csv
93.9 kB
29_Cu_pqeq+mepo-charges.png
271.0 kB
30_Zn_pqeq+mepo-charges.csv
120.7 kB
30_Zn_pqeq+mepo-charges.png
263.3 kB
31_Ga_pqeq+mepo-charges.csv
3.1 kB
31_Ga_pqeq+mepo-charges.png
232.0 kB
32_Ge_pqeq+mepo-charges.csv
312 Bytes
32_Ge_pqeq+mepo-charges.png
220.0 kB
33_As_pqeq+mepo-charges.csv
256 Bytes
33_As_pqeq+mepo-charges.png
219.8 kB
34_Se_pqeq+mepo-charges.csv
2.0 kB
34_Se_pqeq+mepo-charges.png
219.4 kB
35_Br_pqeq+mepo-charges.csv
5.0 kB
35_Br_pqeq+mepo-charges.png
232.6 kB
37_Rb_pqeq+mepo-charges.csv
872 Bytes
37_Rb_pqeq+mepo-charges.png
222.1 kB
38_Sr_pqeq+mepo-charges.csv
3.7 kB
38_Sr_pqeq+mepo-charges.png
229.8 kB
39_Y_pqeq+mepo-charges.csv
3.8 kB
39_Y_pqeq+mepo-charges.png
228.3 kB
3_Li_pqeq+mepo-charges.csv
4.9 kB
3_Li_pqeq+mepo-charges.png
234.5 kB
41_Nb_pqeq+mepo-charges.csv
816 Bytes
41_Nb_pqeq+mepo-charges.png
220.4 kB
42_Mo_pqeq+mepo-charges.csv
6.0 kB
42_Mo_pqeq+mepo-charges.png
248.7 kB
44_Ru_pqeq+mepo-charges.csv
480 Bytes
44_Ru_pqeq+mepo-charges.png
218.2 kB
45_Rh_pqeq+mepo-charges.csv
312 Bytes
45_Rh_pqeq+mepo-charges.png
219.3 kB
46_Pd_pqeq+mepo-charges.csv
480 Bytes
46_Pd_pqeq+mepo-charges.png
217.8 kB
47_Ag_pqeq+mepo-charges.csv
18.8 kB
47_Ag_pqeq+mepo-charges.png
260.7 kB
48_Cd_pqeq+mepo-charges.csv
53.0 kB
48_Cd_pqeq+mepo-charges.png
255.1 kB
49_In_pqeq+mepo-charges.csv
3.2 kB
49_In_pqeq+mepo-charges.png
235.7 kB
4_Be_pqeq+mepo-charges.csv
928 Bytes
4_Be_pqeq+mepo-charges.png
218.7 kB
50_Sn_pqeq+mepo-charges.csv
536 Bytes
50_Sn_pqeq+mepo-charges.png
221.3 kB
51_Sb_pqeq+mepo-charges.csv
312 Bytes
51_Sb_pqeq+mepo-charges.png
219.9 kB
52_Te_pqeq+mepo-charges.csv
1.7 kB
52_Te_pqeq+mepo-charges.png
220.8 kB
53_I_pqeq+mepo-charges.csv
5.7 kB
53_I_pqeq+mepo-charges.png
228.9 kB
55_Cs_pqeq+mepo-charges.csv
592 Bytes
55_Cs_pqeq+mepo-charges.png
220.5 kB
56_Ba_pqeq+mepo-charges.csv
4.1 kB
56_Ba_pqeq+mepo-charges.png
229.0 kB
57_La_pqeq+mepo-charges.csv
9.4 kB
57_La_pqeq+mepo-charges.png
240.5 kB
5_B_pqeq+mepo-charges.csv
3.2 kB
5_B_pqeq+mepo-charges.png
222.5 kB
6_C_pqeq+mepo-charges.csv
4.5 MB
6_C_pqeq+mepo-charges.png
337.2 kB
72_Hf_pqeq+mepo-charges.csv
368 Bytes
72_Hf_pqeq+mepo-charges.png
217.0 kB
74_W_pqeq+mepo-charges.csv
4.0 kB
74_W_pqeq+mepo-charges.png
241.4 kB
75_Re_pqeq+mepo-charges.csv
4.6 kB
75_Re_pqeq+mepo-charges.png
220.6 kB
77_Ir_pqeq+mepo-charges.csv
148 Bytes
77_Ir_pqeq+mepo-charges.png
216.8 kB
78_Pt_pqeq+mepo-charges.csv
517 Bytes
78_Pt_pqeq+mepo-charges.png
219.4 kB
79_Au_pqeq+mepo-charges.csv
948 Bytes
79_Au_pqeq+mepo-charges.png
219.8 kB
7_N_pqeq+mepo-charges.csv
918.4 kB
7_N_pqeq+mepo-charges.png
282.2 kB
80_Hg_pqeq+mepo-charges.csv
840 Bytes
80_Hg_pqeq+mepo-charges.png
218.9 kB
82_Pb_pqeq+mepo-charges.csv
760 Bytes
82_Pb_pqeq+mepo-charges.png
221.4 kB
83_Bi_pqeq+mepo-charges.csv
984 Bytes
83_Bi_pqeq+mepo-charges.png
223.9 kB
8_O_pqeq+mepo-charges.csv
1.8 MB
8_O_pqeq+mepo-charges.png
315.3 kB
9_F_pqeq+mepo-charges.csv
52.7 kB
9_F_pqeq+mepo-charges.png
240.1 kB
inputs
EQeq
chargecenters.dat_ox
491 Bytes
chargecenters.dat_zero
491 Bytes
ionizationdata.dat_def2
4.5 kB
ionizationdata.dat_exp
6.0 kB
FCQeq-IQeq
AtomData.sad_def2
333.7 kB
AtomData.sad_exp+def2
286.7 kB
PQeq
GMP.param
1.8 kB
GULP.param
1.8 kB
MEPO.param
235 Bytes
configure.input
211 Bytes
README
184 Bytes