| ID | Abbr | Metal | GT | v1 Pred | v1 | v2 Pred | v2 | Δ | Лучше | |
|---|---|---|---|---|---|---|---|---|---|---|
| #788 | Ru(tpy)DPPZ | Ru(2) | {"O": 1} |
{"N": 5} |
0.00 | {"N": 8} |
0.88 | +0.88 | v2 | сравнить 3D |
| #246 | Ru1 | Ru(2) | {"P": 2, "O": 2} |
{"N": 4} |
0.00 | {"N": 7} |
0.86 | +0.86 | v2 | сравнить 3D |
| #247 | Ru2 | Ru(2) | {"P": 1, "O": 1} |
{"N": 4} |
0.00 | {"N": 7} |
0.86 | +0.86 | v2 | сравнить 3D |
| #719 | [RuCl2(3,3’-dcbpy) (DMSO)2] | Ru(2) | {"O": 6} |
{"N": 2} |
0.00 | {"O": 3, "S": 2, "N": 2} |
0.86 | +0.86 | v2 | сравнить 3D |
| #188 | [1a]Cl | Ru(2) | {"Cl": 1, "N": 1} |
C:6(eta) |
0.00 | {"O": 2, "N": 2} |
0.80 | +0.80 | v2 | сравнить 3D |
| #698 | cis-Ru(DMSO)4Cl2 | Ru(2) | {"O": 4} |
C:6(eta) |
0.00 | {"O": 4, "S": 6} |
0.80 | +0.80 | v2 | сравнить 3D |
| #757 | complex 3,Ru2 | Ru(2) | {"N": 1} |
{"N": 5} |
0.20 | {"N": 7} |
1.00 | +0.80 | v2 | сравнить 3D |
| #91 | 6 | Ru(2) | {"P": 1} |
{"N": 1} |
0.00 | {"N": 6, "P": 2} |
0.78 | +0.78 | v2 | сравнить 3D |
| #96 | Ru2 | Ru(2) | {"S": 1, "P": 2} |
{"N": 1} |
0.00 | {"S": 3, "N": 3, "P": 3} |
0.78 | +0.78 | v2 | сравнить 3D |
| #367 | 3c | Ru(2) | {"N": 1} |
{"N": 1} |
0.00 | {"N": 9} |
0.78 | +0.78 | v2 | сравнить 3D |
| #545 | 4 | Ru(2) | {"O": 2, "P": 1} |
{"N": 3} |
0.00 | {"N": 6, "P": 2} |
0.78 | +0.78 | v2 | сравнить 3D |
| #547 | 6 | Ru(2) | {"O": 1, "P": 1} |
{"N": 3} |
0.00 | {"N": 6, "P": 2} |
0.78 | +0.78 | v2 | сравнить 3D |
| #548 | 7 | Ru(2) | {"O": 1, "P": 1} |
{"N": 1} |
0.00 | {"N": 6, "P": 2} |
0.78 | +0.78 | v2 | сравнить 3D |
| #741 | 1 | Ru(2) | {"O": 1} |
C:6(eta) |
0.00 | {"O": 3, "N": 6} |
0.78 | +0.78 | v2 | сравнить 3D |
| #88 | 3 | Ru(2) | {"P": 1} |
{"N": 1} |
0.00 | {"N": 6, "P": 2} |
0.75 | +0.75 | v2 | сравнить 3D |
| #89 | 4 | Ru(0) | {"P": 1} |
{"N": 2} |
0.00 | {"P": 3, "N": 5} |
0.75 | +0.75 | v2 | сравнить 3D |
| #90 | 5 | Ru(2) | {"P": 1} |
{"N": 1} |
0.00 | {"P": 3, "N": 5} |
0.75 | +0.75 | v2 | сравнить 3D |
| #502 | 1e | Ru(2) | {"O": 3, "N": 1} |
{"O": 2, "N": 1} |
0.75 | {"O": 2} |
0.00 | -0.75 | v1 | сравнить 3D |
| #549 | Ru1 | Ru(2) | {"N": 3} |
{"N": 4} |
0.75 | {"N": 7} |
0.00 | -0.75 | v1 | сравнить 3D |
| #390 | 5 | Ru(2) | {"N": 3, "O": 4, "P": 1} |
{"N": 1} |
0.12 | {"N": 4, "P": 1} |
0.83 | +0.71 | v2 | сравнить 3D |
| #600 | 2d,3d | Ru(2) | O:1,N:1,S:1 |
S:1,N:1 |
0.67 | {"S": 2, "N": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #98 | 1 | Ru(2) | {"O": 1, "N": 2} |
{"O": 1, "N": 1} |
0.67 | {"O": 2, "N": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #99 | 2 | Ru(2) | {"O": 1, "N": 2} |
{"N": 1, "O": 1} |
0.67 | {"O": 2, "N": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #101 | 4 | Ru(2) | {"O": 1, "N": 2} |
{"O": 1, "N": 1} |
0.67 | {"N": 1} |
0.00 | -0.67 | v1 | сравнить 3D |
| #102 | 5 | Ru(2) | {"O": 1, "N": 2} |
{"N": 1, "O": 1} |
0.67 | {"O": 1} |
0.00 | -0.67 | v1 | сравнить 3D |
| #104 | 1 | Ru(2) | {"O": 1, "N": 2} |
{"O": 1, "N": 1} |
0.67 | {"O": 2, "N": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #105 | 2 | Ru(2) | {"O": 1, "N": 2} |
{"N": 1, "O": 1} |
0.67 | {"N": 2, "O": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #106 | 3 | Ru(2) | {"O": 1, "N": 2} |
{"N": 1, "O": 1} |
0.67 | {"N": 2, "O": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #107 | 4 | Ru(2) | {"O": 1, "N": 2} |
{"O": 1, "N": 1} |
0.67 | {"O": 1, "N": 1} |
0.00 | -0.67 | v1 | сравнить 3D |
| #108 | 5 | Ru(2) | {"O": 1, "N": 2} |
{"N": 1, "O": 1} |
0.67 | {"O": 1, "N": 1} |
0.00 | -0.67 | v1 | сравнить 3D |
| #109 | 6 | Ru(2) | {"O": 1, "N": 2} |
{"N": 1, "O": 1} |
0.67 | {"N": 2, "O": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #110 | 1 | Ru(2) | {"O": 1, "N": 2} |
{"O": 1, "N": 1} |
0.67 | {"O": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #111 | 2 | Ru(2) | {"O": 1, "N": 2} |
{"N": 1, "O": 1} |
0.67 | {"N": 2, "O": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #113 | 4 | Ru(2) | {"O": 1, "N": 2} |
{"N": 1, "O": 1} |
0.67 | {"N": 2, "O": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #114 | 5 | Ru(2) | {"O": 1, "N": 2} |
{"O": 1, "N": 1} |
0.67 | {"O": 1, "N": 1, "S": 1} |
0.00 | -0.67 | v1 | сравнить 3D |
| #131 | Ru1,Ru3 | Ru(2) | {"N": 2, "Cl": 1} |
{"N": 2} |
0.67 | {"N": 4} |
0.00 | -0.67 | v1 | сравнить 3D |
| #132 | Ru2 | Ru(2) | {"N": 2, "Cl": 1} |
{"N": 2} |
0.67 | {"N": 4} |
0.00 | -0.67 | v1 | сравнить 3D |
| #133 | Ru3 | Ru(2) | {"N": 2, "Cl": 1} |
{"N": 2} |
0.67 | {"N": 4} |
0.00 | -0.67 | v1 | сравнить 3D |
| #166 | Ru-H2O,Ru-1c | Ru(2) | {"O": 2} |
{"N": 2} |
0.00 | {"N": 6} |
0.67 | +0.67 | v2 | сравнить 3D |
| #279 | Ru4 | Ru(2) | {"O": 2, "S": 1} |
{"O": 1, "S": 1} |
0.67 | {"O": 2, "S": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #280 | Ru5 | Ru(2) | {"O": 2, "S": 1} |
{"O": 1, "S": 1} |
0.67 | {"O": 2, "S": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #281 | Ru6 | Ru(2) | {"O": 2, "S": 1} |
{"O": 1, "S": 1} |
0.67 | {"O": 2, "S": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #294 | Ru1 | Ru(2) | {"O": 1} |
{"N": 4} |
0.00 | {"N": 9} |
0.67 | +0.67 | v2 | сравнить 3D |
| #295 | Ru2 | Ru(2) | {"O": 1} |
{"N": 2} |
0.00 | {"N": 9} |
0.67 | +0.67 | v2 | сравнить 3D |
| #333 | Ru(bpy)2Cl2,(bpy)2Ru(II)Cl2·2H2O,Clbp,FOR000,cis-[Ru(bpy)2Cl2],Rubpy2Cl2,Cis-[Ru(bpy)2Cl2],cis-[Ru(bipy)2Cl2],1a | Ru(2) | {"Cl": 2} |
{"N": 2} |
0.00 | {"N": 6} |
0.67 | +0.67 | v2 | сравнить 3D |
| #334 | Ru(phen)2Cl2,Clph,FOR020,cis-[Ru(phen)2Cl2],Cis-[Ru(phen)2Cl2] | Ru(2) | {"Cl": 2} |
{"N": 2} |
0.00 | {"N": 6} |
0.67 | +0.67 | v2 | сравнить 3D |
| #361 | 1Ru | Ru(2) | {"O": 3} |
{"O": 2} |
0.67 | {"O": 2} |
0.00 | -0.67 | v1 | сравнить 3D |
| #362 | 2Ru | Ru(2) | {"O": 2, "S": 1} |
{"O": 1, "S": 1} |
0.67 | {"O": 1, "S": 1} |
0.00 | -0.67 | v1 | сравнить 3D |
| #399 | 4 | Ru(2) | {"N": 6} |
{"N": 4} |
0.67 | {"N": 7} |
0.00 | -0.67 | v1 | сравнить 3D |
| #438 | 8c | Ru(2) | {"O": 3} |
C:6(eta) |
0.00 | {"N": 4, "O": 1} |
0.67 | +0.67 | v2 | сравнить 3D |