| ID | Abbr | Metal | GT | v1 Pred | v1 | v2 Pred | v2 | Δ | Лучше | |
|---|---|---|---|---|---|---|---|---|---|---|
| #450 | 4,2a | Ru(2) | {"N": 1, "O": 1, "S": 1} |
{"S": 1, "O": 1} |
0.67 | {"P": 3, "O": 1, "S": 1} |
0.00 | -0.67 | v1 | сравнить 3D |
| #456 | 3 | Ru(2) | {"N": 3, "O": 2} |
C:6(eta) |
0.00 | {"N": 9} |
0.67 | +0.67 | v2 | сравнить 3D |
| #492 | 4a | Ru(2) | {"O": 3} |
{"O": 2} |
0.67 | {"N": 1, "O": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #493 | 5a | Ru(2) | {"O": 3} |
{"O": 2} |
0.67 | {"O": 4, "N": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #505 | 1 | Ru(2) | {"O": 3} |
{"O": 2} |
0.67 | {"O": 4} |
0.00 | -0.67 | v1 | сравнить 3D |
| #508 | 7 | Ru(2) | {"O": 3} |
{"O": 2} |
0.67 | {"O": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #525 | 2a | Ru(2) | {"O": 3} |
{"O": 2} |
0.67 | {"O": 4} |
0.00 | -0.67 | v1 | сравнить 3D |
| #528 | 1a | Ru(2) | {"O": 3} |
{"O": 2} |
0.67 | {"O": 4} |
0.00 | -0.67 | v1 | сравнить 3D |
| #572 | Complex 5 | Ru(2) | {"O": 1, "N": 2} |
{"N": 1, "O": 1} |
0.67 | {"N": 2, "O": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #573 | Complex 6 | Ru(2) | {"O": 1, "N": 2} |
{"O": 1, "N": 1} |
0.67 | {"N": 2, "O": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #602 | Ru2S | Ru(2) | {"O": 2} |
{"N": 2} |
0.00 | {"O": 3, "N": 9} |
0.67 | +0.67 | v2 | сравнить 3D |
| #604 | Ru4S | Ru(2) | {"O": 2} |
{"N": 3} |
0.00 | {"N": 11, "O": 1} |
0.67 | +0.67 | v2 | сравнить 3D |
| #605 | Ru5S | Ru(2) | {"O": 2} |
{"N": 2} |
0.00 | {"O": 3, "N": 9} |
0.67 | +0.67 | v2 | сравнить 3D |
| #606 | Ru6S | Ru(2) | {"O": 2} |
{"N": 2} |
0.00 | {"O": 3, "N": 9} |
0.67 | +0.67 | v2 | сравнить 3D |
| #623 | RuCCH | Ru(2) | {"N": 2, "O": 4} |
{"O": 2, "N": 2} |
0.67 | {"O": 4, "N": 4} |
0.00 | -0.67 | v1 | сравнить 3D |
| #626 | II | Ru(2) | {"S": 1, "N": 2} |
{"N": 1, "S": 1} |
0.67 | {"N": 2, "S": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #627 | III | Ru(2) | {"N": 2, "S": 1} |
{"S": 1, "N": 1} |
0.67 | {"S": 2, "N": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #638 | Ru4 | Ru(2) | {"O": 2, "N": 1} |
{"O": 1, "N": 1} |
0.67 | {"O": 3, "N": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #712 | pCYRuL.,pCYRuL | Ru(2) | {"N": 2} |
{"N": 3} |
0.67 | {"N": 4} |
0.00 | -0.67 | v1 | сравнить 3D |
| #769 | Ru-LipM | Ru(2) | {"O": 1, "N": 4} |
{"N": 1} |
0.00 | {"N": 12} |
0.67 | +0.67 | v2 | сравнить 3D |
| #826 | Ru0,Ru14 | Ru(2) | {"N": 1, "P": 2} |
{"P": 2} |
0.67 | {"P": 4} |
0.00 | -0.67 | v1 | сравнить 3D |
| #855 | FOR0D2 | Ru(2) | {"N": 2} |
{"N": 3} |
0.67 | {"N": 14} |
0.00 | -0.67 | v1 | сравнить 3D |
| #867 | Ru3 | Ru(2) | {"N": 1} |
|
0.00 | {"N": 9} |
0.67 | +0.67 | v2 | сравнить 3D |
| #868 | Ru4 | Ru(2) | {"N": 1} |
|
0.00 | {"N": 9} |
0.67 | +0.67 | v2 | сравнить 3D |
| #4838 | 2a | Ir(3) | {"N": 2} |
{"N": 3} |
0.67 | {"N": 7} |
0.00 | -0.67 | v1 | сравнить 3D |
| #141 | 1 | Ru(2) | {"N": 1} |
{"N": 5} |
0.20 | {"N": 6} |
0.86 | +0.66 | v2 | сравнить 3D |
| #588 | RuU | Ru(3) | {"N": 4, "O": 5} |
{"O": 1} |
0.11 | {"N": 6} |
0.75 | +0.64 | v2 | сравнить 3D |
| #721 | 2 | Ru(2) | {"O": 2} |
{"N": 3} |
0.00 | {"N": 11} |
0.64 | +0.64 | v2 | сравнить 3D |
| #835 | K1,Ru2,2a | Ru(2) | {"Cl": 1} |
{"N": 3} |
0.00 | {"N": 8} |
0.62 | +0.62 | v2 | сравнить 3D |
| #144 | 4 | Ru(2) | {"N": 1, "O": 2} |
{"N": 2} |
0.25 | {"N": 7} |
0.86 | +0.61 | v2 | сравнить 3D |
| #75 | Ru2 | Ru(2) | {"N": 2} |
{"N": 2} |
1.00 | {"N": 15} |
0.40 | -0.60 | v1 | сравнить 3D |
| #199 | 1 | Ru(2) | {"P": 2} |
{"P": 2} |
1.00 | {"P": 5, "N": 2, "O": 1} |
0.40 | -0.60 | v1 | сравнить 3D |
| #639 | Ru1 | Ru(2) | {"P": 2, "O": 2} |
{"N": 3} |
0.00 | {"N": 10} |
0.60 | +0.60 | v2 | сравнить 3D |
| #775 | Ru1 | Ru(2) | {"N": 2} |
{"N": 2} |
1.00 | {"N": 15} |
0.40 | -0.60 | v1 | сравнить 3D |
| #202 | Rhein-Ru(bpy)3 | Ru(2) | {"O": 5} |
{"N": 4} |
0.00 | {"N": 12} |
0.58 | +0.58 | v2 | сравнить 3D |
| #214 | 11 | Ru(2) | {"O": 2} |
{"N": 4} |
0.00 | {"N": 12} |
0.58 | +0.58 | v2 | сравнить 3D |
| #267 | Complex 4 | Ru(2) | {"O": 1, "S": 1, "N": 1, "P": 1} |
C:6(eta) |
0.00 | {"O": 3, "S": 3, "N": 4, "P": 2} |
0.58 | +0.58 | v2 | сравнить 3D |
| #391 | 1 | Ru(2) | {"O": 1} |
{"N": 3} |
0.00 | {"N": 12} |
0.58 | +0.58 | v2 | сравнить 3D |
| #394 | 1 | Ru(2) | {"O": 1} |
{"N": 1} |
0.00 | {"N": 12} |
0.58 | +0.58 | v2 | сравнить 3D |
| #395 | 2 | Ru(2) | {"O": 1} |
{"N": 4} |
0.00 | {"N": 12} |
0.58 | +0.58 | v2 | сравнить 3D |
| #617 | KS-Ru | Ru(2) | {"N": 4, "O": 8} |
{"N": 1} |
0.08 | {"O": 3, "N": 6} |
0.67 | +0.58 | v2 | сравнить 3D |
| #837 | Ru(H2dtpa) (H2O) | Ru(3) | {"O": 11} |
{"O": 1} |
0.09 | {"O": 3, "N": 1} |
0.67 | +0.58 | v2 | сравнить 3D |
| #409 | Ru-enoxa | Ru(3) | {"O": 4, "N": 1} |
{"S": 1} |
0.00 | {"O": 2, "N": 2, "S": 1} |
0.57 | +0.57 | v2 | сравнить 3D |
| #695 | QY2 | Ru(2) | {"O": 3} |
{"N": 2} |
0.00 | {"O": 4, "S": 2} |
0.57 | +0.57 | v2 | сравнить 3D |
| #335 | Ru1 | Ru(2) | {"O": 5} |
{"S": 2} |
0.00 | {"O": 6, "S": 3} |
0.56 | +0.56 | v2 | сравнить 3D |
| #664 | Ru2 | Ru(2) | {"F": 1, "N": 4, "S": 1} |
{"N": 2} |
0.33 | {"N": 9} |
0.89 | +0.56 | v2 | сравнить 3D |
| #737 | TBzbp | Ru(2) | {"S": 1} |
{"N": 2} |
0.00 | {"S": 3, "N": 6} |
0.56 | +0.56 | v2 | сравнить 3D |
| #738 | TBzph | Ru(2) | {"S": 1} |
{"N": 1} |
0.00 | {"S": 3, "N": 6} |
0.56 | +0.56 | v2 | сравнить 3D |
| #86 | 1 | Ru(2) | {"P": 2} |
{"P": 2} |
1.00 | {"P": 5, "N": 3} |
0.45 | -0.55 | v1 | сравнить 3D |
| #4856 | Ir3 | Ir(3) | {"F": 1, "O": 1, "N": 6} |
{"N": 9} |
0.55 | {"N": 6} |
0.00 | -0.55 | v1 | сравнить 3D |