X |
Data set |
a a
|
b |
R2
|
RMS
error |
α |
dCu-O [10-10 m] |
A |
-22.2±2.6 |
47.2±5.1 |
0.86653 |
0.030 |
6.8×10-6
|
|
B |
-46.2±8.8 |
95. ±17. |
0.70541 |
0.13 |
3.8×10-4
|
QMPA
|
A |
-20.3±2.3 |
23.7±2.2 |
0.87635 |
0.028 |
4.6×10-6
|
|
B |
-40.7±6.9 |
44.0±6.7 |
0.75246 |
0.11 |
1.6×10-4
|
QNBO
|
A |
-24.2±2.4 |
27.6±2.3 |
0.90003 |
0.023 |
1.6×10-4
|
|
B |
-38.1±7.4 |
41.8±7.3 |
0.69754 |
0.13 |
4.6×10-4
|
QQTAIM
|
A |
-23.1±2.2 |
25.2±2.0 |
0.91125 |
0.020 |
8.7×10-7
|
|
B |
-43.2±5.0 |
44.2±4.6 |
0.86900 |
0.057 |
6.2×10-7
|
∇2ρBCP
[e/bohr5] |
A |
14.3±1.7 |
-3.24±0.88 |
0.86661 |
0.030 |
6.8×10-6
|
|
B |
29.6±6.0 |
-10.2±3.0 |
0.68103 |
0.14 |
5.8×10-4
|
Eint [kJ/mol] |
A |
(-8.86±0.70)
×10-3
|
-4.36±0.68 |
0.93598 |
0.015 |
1.7×10-7
|
|
B |
(-6.85±0.81) ×10-3
|
-2.05±0.77 |
0.86562 |
0.058 |
7.1×10-6
|
σ+
|
A |
-1.98±0.68 |
3.73±0.20 |
0.40400 |
0.14 |
1.5×10-2
|
|
B |
-0.85±0.15 |
4.14±0.11 |
0.74386 |
0.11 |
8.8×10-4
|
log P
|
A |
0.258±0.064 |
3.29±0.25 |
0.58097 |
0.095 |
2.4×10-3
|
|
B |
0.16±0.19 |
4.15±0.41 |
0.02374 |
0.45 |
4.1×10-1
|
L-H gap [eV] |
A |
2.11±0.87 |
23.9±8.1 |
0.30805 |
0.16 |
3.6×10-2
|
|
B |
2.12±0.60 |
23.7±5.5 |
0.50888 |
0.21 |
5.5×10-3
|
BDE [kcal/mol] |
A |
-0.359±0.082 |
3.51±0.18 |
0.61973 |
0.086 |
1.4×10-3
|
|
B |
-0.138±0.023 |
3.97±0.13 |
0.75527 |
0.10 |
1.5×10-4
|