| ID | Abbr | Metal | GT | v1 Pred | v1 | v2 Pred | v2 | Δ | Лучше | |
|---|---|---|---|---|---|---|---|---|---|---|
| #3 | 1a | Ru(2) | {"N": 2} |
{"P": 1} |
0.00 | {"P": 5, "N": 3} |
0.40 | +0.40 | v2 | сравнить 3D |
| #7 | 2a | Ru(2) | {"N": 2} |
|
0.00 | {"P": 5, "N": 3} |
0.40 | +0.40 | v2 | сравнить 3D |
| #97 | Ru3 | Ru(2) | {"S": 1, "N": 2, "P": 2} |
{"N": 1, "S": 1} |
0.40 | {"N": 3, "S": 3, "P": 4} |
0.00 | -0.40 | v1 | сравнить 3D |
| #148 | 2 | Ru(2) | {"O": 3, "P": 2} |
{"P": 2} |
0.40 | {"O": 6, "P": 1} |
0.00 | -0.40 | v1 | сравнить 3D |
| #158 | RDC34,4a,4b | Ru(2) | {"N": 5} |
{"N": 2} |
0.40 | {"N": 6} |
0.00 | -0.40 | v1 | сравнить 3D |
| #240 | NAMI-A,Nami-A | Ru(3) | {"O": 1} |
{"S": 1} |
0.00 | {"S": 2, "N": 1} |
0.40 | +0.40 | v2 | сравнить 3D |
| #242 | C2 | Ru(2) | {"O": 4, "P": 1} |
{"O": 2} |
0.40 | {"O": 2, "P": 1} |
0.00 | -0.40 | v1 | сравнить 3D |
| #255 | [1]NO3 | Ru(2) | {"O": 5} |
{"O": 2} |
0.40 | {"O": 4} |
0.00 | -0.40 | v1 | сравнить 3D |
| #374 | 5 | Ru(2) | {"N": 1, "O": 4} |
{"O": 2} |
0.40 | {"P": 3, "O": 4} |
0.00 | -0.40 | v1 | сравнить 3D |
| #375 | 6 | Ru(2) | {"N": 1, "O": 4} |
{"O": 2} |
0.40 | {"P": 3, "O": 4} |
0.00 | -0.40 | v1 | сравнить 3D |
| #461 | RuPhBio | Ru(2) | {"O": 3, "N": 2} |
{"N": 2} |
0.40 | {"N": 3} |
0.00 | -0.40 | v1 | сравнить 3D |
| #543 | 2 | Ru(2) | {"P": 1} |
{"P": 1} |
1.00 | {"P": 3, "N": 5} |
0.60 | -0.40 | v1 | сравнить 3D |
| #652 | C | Ru(2) | {"S": 1, "N": 4} |
{"N": 2} |
0.40 | {"S": 2} |
0.00 | -0.40 | v1 | сравнить 3D |
| #700 | 2 | Ru(3) | {"O": 7, "N": 3} |
C:6(eta) |
0.00 | {"N": 9, "O": 11} |
0.40 | +0.40 | v2 | сравнить 3D |
| #781 | Ru1 | Ru(2) | {"O": 2, "S": 1} |
{"N": 3} |
0.00 | {"N": 15} |
0.40 | +0.40 | v2 | сравнить 3D |
| #783 | Ru3 | Ru(2) | {"O": 2, "S": 1} |
{"N": 5} |
0.00 | {"N": 15} |
0.40 | +0.40 | v2 | сравнить 3D |
| #814 | Ru4 | Ru(2) | {"O": 3, "S": 1, "N": 1} |
{"O": 1, "N": 1} |
0.40 | {"N": 4} |
0.00 | -0.40 | v1 | сравнить 3D |
| #842 | 1 | Ru(2) | {"O": 2} |
{"N": 3} |
0.00 | {"N": 15} |
0.40 | +0.40 | v2 | сравнить 3D |
| #843 | 2 | Ru(2) | {"O": 2} |
{"N": 2} |
0.00 | {"N": 15} |
0.40 | +0.40 | v2 | сравнить 3D |
| #4837 | 1c,3 | Ir(3) | {"F": 2, "N": 3} |
{"N": 2} |
0.40 | {"N": 4} |
0.00 | -0.40 | v1 | сравнить 3D |
| #4840 | 2c | Ir(3) | {"F": 2, "N": 3} |
{"N": 2} |
0.40 | {"N": 5} |
0.00 | -0.40 | v1 | сравнить 3D |
| #4842 | 3b,1 | Ir(3) | {"N": 4, "S": 1} |
{"N": 2} |
0.40 | {"N": 8, "S": 2} |
0.80 | +0.40 | v2 | сравнить 3D |
| #647 | (3) | Ru(2) | {"N": 1, "O": 2, "P": 1} |
{"N": 2} |
0.20 | {"N": 7, "P": 2} |
0.60 | +0.40 | v2 | сравнить 3D |
| #648 | (4) | Ru(2) | {"N": 1, "O": 2, "P": 1} |
{"N": 2} |
0.20 | {"N": 5, "P": 4} |
0.60 | +0.40 | v2 | сравнить 3D |
| #344 | Ru(3) | Ru(2) | {"O": 4, "P": 1} |
{"P": 2} |
0.17 | {"O": 3, "N": 4, "P": 2} |
0.56 | +0.39 | v2 | сравнить 3D |
| #800 | 6 | Ru(2) | {"F": 2, "N": 6} |
{"P": 1, "N": 1} |
0.11 | {"N": 12} |
0.50 | +0.39 | v2 | сравнить 3D |
| #43 | 3b,1,3 | Ru(2) | {"N": 1} |
{"N": 2} |
0.50 | {"N": 9} |
0.89 | +0.39 | v2 | сравнить 3D |
| #230 | 3,1,2 | Ru(2) | {"N": 1} |
{"N": 2} |
0.50 | {"N": 9} |
0.89 | +0.39 | v2 | сравнить 3D |
| #137 | 2 | Ru(2) | {"N": 2} |
{"N": 2} |
1.00 | {"N": 13} |
0.62 | -0.38 | v1 | сравнить 3D |
| #235 | Ru1,RubpyImH | Ru(2) | {"N": 2} |
{"N": 2} |
1.00 | {"N": 13} |
0.62 | -0.38 | v1 | сравнить 3D |
| #645 | (1) | Ru(2) | {"N": 1, "O": 2, "P": 1} |
{"N": 3} |
0.17 | {"N": 8, "P": 2} |
0.55 | +0.38 | v2 | сравнить 3D |
| #80 | Ru7 | Ru(2) | {"N": 8} |
{"N": 3} |
0.38 | {"N": 6} |
0.00 | -0.38 | v1 | сравнить 3D |
| #155 | Ru-2 | Ru(2) | {"N": 2} |
{"N": 2} |
1.00 | {"N": 8} |
0.62 | -0.38 | v1 | сравнить 3D |
| #256 | [3]NO3 | Ru(3) | {"O": 6, "N": 2} |
{"O": 1, "N": 2} |
0.38 | {"O": 2, "N": 2} |
0.00 | -0.38 | v1 | сравнить 3D |
| #4855 | Ir2 | Ir(3) | {"F": 1, "O": 1, "N": 6} |
{"N": 3} |
0.38 | {"N": 8} |
0.00 | -0.38 | v1 | сравнить 3D |
| #250 | 2 | Ru(2) | {"N": 8} |
{"N": 2} |
0.25 | {"N": 13} |
0.62 | +0.37 | v2 | сравнить 3D |
| #557 | Ru4 | Ru(2) | {"N": 1} |
{"N": 4} |
0.25 | {"N": 13} |
0.62 | +0.37 | v2 | сравнить 3D |
| #342 | Ru(1) | Ru(2) | {"O": 3, "P": 1} |
{"P": 2} |
0.20 | {"O": 3, "N": 4, "P": 2} |
0.56 | +0.36 | v2 | сравнить 3D |
| #343 | Ru(2) | Ru(2) | {"O": 3, "P": 1} |
{"P": 2} |
0.20 | {"O": 3, "N": 4, "P": 1} |
0.56 | +0.36 | v2 | сравнить 3D |
| #851 | Complex 2 | Ru(2) | {"N": 2} |
{"N": 5} |
0.40 | {"N": 6} |
0.75 | +0.35 | v2 | сравнить 3D |
| #865 | Ru1 | Ru(2) | {"N": 1} |
{"N": 4} |
0.25 | {"N": 10} |
0.60 | +0.35 | v2 | сравнить 3D |
| #138 | 3,2,C1 [Ru(bpy)₂(dmbpy)]Cl₂,S2-bpy | Ru(2) | {"N": 6} |
{"N": 5} |
0.83 | {"N": 12} |
0.50 | -0.33 | v1 | сравнить 3D |
| #209 | 6 | Ru(2) | {"N": 7, "Cl": 1} |
{"N": 2} |
0.25 | {"N": 12} |
0.58 | +0.33 | v2 | сравнить 3D |
| #236 | Ru2,1 | Ru(2) | {"N": 2} |
{"N": 2} |
1.00 | {"N": 12} |
0.67 | -0.33 | v1 | сравнить 3D |
| #265 | Complex 2 | Ru(2) | {"O": 1, "S": 1, "N": 1, "P": 1} |
{"O": 1} |
0.25 | {"O": 3, "S": 3, "N": 4, "P": 2} |
0.58 | +0.33 | v2 | сравнить 3D |
| #880 | cis-[RuCl2(dppm)2],cis-[RuCl₂(dppm)₂],is-[RuCl₂(dppm)₂] | Ru(2) | {"P": 2} |
{"P": 2} |
1.00 | {"P": 6} |
0.67 | -0.33 | v1 | сравнить 3D |
| #14 | 6 | Ru(2) | {"N": 2, "P": 1} |
|
0.00 | {"N": 10, "P": 5} |
0.33 | +0.33 | v2 | сравнить 3D |
| #76 | Ru3 | Ru(2) | {"N": 6} |
{"N": 2} |
0.33 | {"N": 10} |
0.00 | -0.33 | v1 | сравнить 3D |
| #78 | Ru5 | Ru(2) | {"N": 6} |
{"N": 2} |
0.33 | {"N": 10} |
0.00 | -0.33 | v1 | сравнить 3D |
| #79 | Ru6 | Ru(2) | {"N": 6} |
{"N": 2} |
0.33 | {"N": 9} |
0.00 | -0.33 | v1 | сравнить 3D |