| ID | Abbr | Metal | GT | v1 Pred | v1 | v2 Pred | v2 | Δ | Лучше | |
|---|---|---|---|---|---|---|---|---|---|---|
| #257 | [5]NO3 | Ru(3) | {"O": 8, "S": 1, "N": 4} |
{"O": 2} |
0.15 | {"O": 4} |
0.00 | -0.15 | v1 | сравнить 3D |
| #465 | 6 | Ru(2) | {"O": 4, "S": 1, "P": 1} |
{"O": 1, "N": 1} |
0.14 | {"O": 5, "N": 3, "P": 2} |
0.00 | -0.14 | v1 | сравнить 3D |
| #6720 | Rh1 | Rh(3) | {"O": 3, "S": 1, "N": 1, "P": 1} |
{"N": 2} |
0.14 | {"P": 2, "N": 2} |
0.00 | -0.14 | v1 | сравнить 3D |
| #551 | Ru3 | Ru(2) | {"N": 3} |
{"N": 5} |
0.60 | {"N": 13} |
0.46 | -0.14 | v1 | сравнить 3D |
| #207 | 4 | Ru(2) | {"N": 7, "Cl": 1} |
{"N": 4} |
0.50 | {"N": 11} |
0.64 | +0.14 | v2 | сравнить 3D |
| #121 | Ru1 | Ru(2) | {"O": 2, "P": 2} |
{"O": 1} |
0.25 | {"O": 4, "N": 6, "P": 3} |
0.38 | +0.13 | v2 | сравнить 3D |
| #674 | [Ru(DOX) (PPh3)2Cl2] | Ru(3) | {"O": 9, "N": 1, "P": 2} |
{"O": 2} |
0.17 | {"O": 6, "P": 3} |
0.30 | +0.13 | v2 | сравнить 3D |
| #591 | 1 | Ru(2) | {"N": 1, "O": 4} |
{"N": 1} |
0.20 | {"N": 1} |
0.33 | +0.13 | v2 | сравнить 3D |
| #592 | 2 | Ru(2) | {"N": 1, "O": 4} |
{"N": 1} |
0.20 | {"N": 1} |
0.33 | +0.13 | v2 | сравнить 3D |
| #593 | 3 | Ru(2) | {"N": 1, "O": 4} |
{"N": 1} |
0.20 | {"N": 1} |
0.33 | +0.13 | v2 | сравнить 3D |
| #594 | 4 | Ru(2) | {"N": 1, "O": 4} |
{"N": 1} |
0.20 | {"N": 1} |
0.33 | +0.13 | v2 | сравнить 3D |
| #51 | 1a | Ru(2) | {"O": 6} |
{"O": 2} |
0.33 | {"O": 10, "S": 3} |
0.46 | +0.13 | v2 | сравнить 3D |
| #213 | 10 | Ru(2) | {"Cl": 1, "N": 7} |
{"N": 1} |
0.12 | C:6(eta) |
0.00 | -0.12 | v1 | сравнить 3D |
| #4836 | 1b | Ir(3) | {"N": 8} |
{"N": 1} |
0.12 | {"N": 4} |
0.00 | -0.12 | v1 | сравнить 3D |
| #94 | 9 | Ru(2) | {"N": 1, "O": 1, "P": 1} |
{"P": 1} |
0.33 | {"O": 3, "P": 2, "N": 3} |
0.45 | +0.12 | v2 | сравнить 3D |
| #772 | (2) | Ru(2) | {"N": 1, "P": 1} |
{"N": 2} |
0.33 | {"N": 10, "P": 1} |
0.45 | +0.12 | v2 | сравнить 3D |
| #785 | 1 | Ru(2) | {"S": 1, "P": 2} |
{"P": 2} |
0.67 | {"N": 3, "S": 3, "P": 5} |
0.55 | -0.12 | v1 | сравнить 3D |
| #388 | 3 | Ru(3) | {"O": 3, "N": 2, "P": 2} |
{"O": 1, "N": 2} |
0.43 | {"O": 3, "N": 3, "P": 3} |
0.55 | +0.12 | v2 | сравнить 3D |
| #146 | Ru(II)-2 | Ru(2) | {"N": 1} |
{"N": 2} |
0.50 | {"N": 13} |
0.62 | +0.12 | v2 | сравнить 3D |
| #221 | [Ru(bpy)2(dppz)]2+,CC-8,4,1,[Ru (bpy)2(dppz)]2+,Ru(bpy)2DPPZ | Ru(2) | {"N": 8} |
{"N": 4} |
0.50 | {"N": 13} |
0.62 | +0.12 | v2 | сравнить 3D |
| #704 | Ru-DPPE-5FU | Ru(2) | {"O": 2, "P": 2} |
{"O": 1, "P": 2} |
0.75 | {"O": 3, "N": 3, "P": 5} |
0.64 | -0.11 | v1 | сравнить 3D |
| #156 | Δ-Ru1 | Ru(2) | {"N": 1} |
{"N": 1} |
1.00 | {"N": 9} |
0.89 | -0.11 | v1 | сравнить 3D |
| #37 | 1a | Ru(2) | {"N": 1, "O": 2} |
{"N": 2} |
0.25 | {"N": 13} |
0.36 | +0.11 | v2 | сравнить 3D |
| #81 | 4 | Ru(2) | {"O": 3, "S": 1, "P": 2} |
{"O": 1, "N": 1} |
0.14 | {"O": 1, "S": 1, "N": 1} |
0.25 | +0.11 | v2 | сравнить 3D |
| #53 | 1b | Ru(2) | {"O": 6, "S": 2} |
{"O": 2} |
0.25 | {"O": 14, "S": 3} |
0.35 | +0.10 | v2 | сравнить 3D |
| #54 | 2b | Ru(2) | {"O": 6, "S": 2} |
{"O": 2} |
0.25 | {"O": 14, "S": 3} |
0.35 | +0.10 | v2 | сравнить 3D |
| #302 | 1 | Ru(2) | {"S": 1, "N": 1, "P": 2} |
{"N": 2, "S": 1} |
0.40 | {"N": 6, "S": 3, "P": 3} |
0.50 | +0.10 | v2 | сравнить 3D |
| #304 | 3 | Ru(2) | {"S": 1, "N": 1, "P": 2} |
{"N": 2, "S": 1} |
0.40 | {"N": 6, "S": 3, "P": 3} |
0.50 | +0.10 | v2 | сравнить 3D |
| #481 | 5 | Ru(2) | {"O": 2, "N": 3} |
{"N": 2} |
0.40 | {"N": 12} |
0.50 | +0.10 | v2 | сравнить 3D |
| #776 | Ru2 | Ru(2) | {"N": 2} |
{"N": 4} |
0.50 | {"N": 15} |
0.40 | -0.10 | v1 | сравнить 3D |
| #2302 | 2 | Ru(0) | {"N": 1} |
{"N": 2} |
0.50 | {"N": 15} |
0.40 | -0.10 | v1 | сравнить 3D |
| #672 | β-15 | Ru(2) | {"O": 7, "N": 4} |
{"N": 1} |
0.09 | {"N": 4} |
0.00 | -0.09 | v1 | сравнить 3D |
| #203 | 1 | Ru(2) | {"N": 1} |
{"N": 2} |
0.50 | {"N": 12} |
0.58 | +0.08 | v2 | сравнить 3D |
| #204 | 1a | Ru(2) | {"N": 1} |
{"N": 2} |
0.50 | {"N": 12} |
0.58 | +0.08 | v2 | сравнить 3D |
| #205 | 2 | Ru(2) | {"N": 1} |
{"N": 2} |
0.50 | {"N": 12} |
0.58 | +0.08 | v2 | сравнить 3D |
| #211 | 8 | Ru(2) | {"N": 7, "Cl": 1} |
{"N": 4} |
0.50 | {"N": 12} |
0.58 | +0.08 | v2 | сравнить 3D |
| #264 | Complex 1 | Ru(2) | {"O": 1, "S": 1, "N": 1, "P": 1} |
{"N": 1, "O": 1} |
0.50 | {"O": 3, "S": 3, "N": 4, "P": 2} |
0.58 | +0.08 | v2 | сравнить 3D |
| #773 | (3) | Ru(2) | {"N": 1, "P": 1} |
{"P": 2} |
0.33 | {"N": 10, "P": 2} |
0.42 | +0.08 | v2 | сравнить 3D |
| #804 | 6a | Ru(2) | {"S": 2, "O": 1, "N": 1} |
{"S": 2} |
0.50 | {"S": 6, "N": 6} |
0.58 | +0.08 | v2 | сравнить 3D |
| #70 | 1,4 | Ru(2) | {"O": 4} |
{"O": 2} |
0.50 | {"O": 6, "N": 6} |
0.42 | -0.08 | v1 | сравнить 3D |
| #761 | C1 | Ru(2) | {"N": 4, "S": 2} |
{"N": 2} |
0.33 | {"N": 2, "S": 2} |
0.25 | -0.08 | v1 | сравнить 3D |
| #831 | Complex 3 | Ru(2) | {"O": 4} |
{"O": 2} |
0.50 | {"O": 6, "N": 6} |
0.42 | -0.08 | v1 | сравнить 3D |
| #832 | Complex 4 | Ru(2) | {"O": 4} |
{"O": 2} |
0.50 | {"O": 6, "N": 6} |
0.42 | -0.08 | v1 | сравнить 3D |
| #220 | [Ru(Hdpa)2(dppz)]2+ 5 | Ru(2) | {"N": 2} |
{"N": 4} |
0.50 | {"N": 14} |
0.43 | -0.07 | v1 | сравнить 3D |
| #801 | 7 | Ru(2) | {"N": 2, "O": 4} |
{"N": 2, "O": 1} |
0.50 | {"N": 12} |
0.43 | -0.07 | v1 | сравнить 3D |
| #879 | Ru-complex 4 | Ru(2) | {"Cl": 3, "N": 3} |
{"N": 4} |
0.43 | {"N": 12} |
0.50 | +0.07 | v2 | сравнить 3D |
| #803 | Hmxbato | Ru(2) | {"O": 2, "P": 2} |
{"P": 2} |
0.50 | {"O": 3, "P": 3} |
0.57 | +0.07 | v2 | сравнить 3D |
| #74 | Ru1 | Ru(2) | {"N": 6} |
{"N": 2} |
0.33 | {"N": 15} |
0.40 | +0.07 | v2 | сравнить 3D |
| #77 | Ru4 | Ru(2) | {"N": 6} |
{"N": 2} |
0.33 | {"N": 15} |
0.40 | +0.07 | v2 | сравнить 3D |
| #778 | Ru4 | Ru(2) | {"N": 2} |
{"N": 5} |
0.40 | {"N": 18} |
0.33 | -0.07 | v1 | сравнить 3D |