| ID | Abbr | Metal | GT | v1 Pred | v1 | v2 Pred | v2 | Δ | Лучше | |
|---|---|---|---|---|---|---|---|---|---|---|
| #103 | 6 | Ru(2) | {"O": 1, "N": 2} |
{"N": 1} |
0.33 | {"O": 2, "N": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #112 | 3 | Ru(2) | {"O": 1, "N": 2} |
{"O": 1} |
0.33 | {"N": 2, "O": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #116 | 7 | Ru(2) | {"O": 1, "N": 2} |
{"O": 1} |
0.33 | {"O": 1} |
0.00 | -0.33 | v1 | сравнить 3D |
| #117 | 8 | Ru(2) | {"O": 1, "N": 2} |
{"O": 1} |
0.33 | {"N": 2, "O": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #150 | RuL1,[(η6-p-Cymene)Ru(aip)Cl]PF6 (3) | Ru(2) | {"Cl": 1, "N": 1} |
{"N": 2} |
0.33 | {"N": 3} |
0.00 | -0.33 | v1 | сравнить 3D |
| #153 | RuL4 | Ru(2) | {"Cl": 1, "N": 1} |
{"N": 2} |
0.33 | {"N": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #189 | [1b]Cl | Ru(2) | {"Cl": 1, "N": 1} |
{"N": 2} |
0.33 | {"N": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #190 | [1c]Cl,[1c](BF4),4c,[(h6 -p-cymene)RuCl(2,20 -PyBIm)]PF6 | Ru(2) | {"Cl": 1, "N": 1} |
{"N": 2} |
0.33 | {"N": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #192 | [3c]Cl | Ru(2) | {"Cl": 1, "N": 1} |
{"N": 2} |
0.33 | {"N": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #274 | 1[PF6] | Ru(2) | {"N": 1, "O": 1} |
{"N": 2} |
0.33 | {"N": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #275 | 3[NO3] | Ru(2) | {"N": 1, "O": 1} |
{"N": 2} |
0.33 | {"N": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #296 | Ru3,1,6,D2P | Ru(2) | {"N": 6} |
{"N": 2} |
0.33 | {"N": 9} |
0.67 | +0.33 | v2 | сравнить 3D |
| #318 | RuL5 | Ru(2) | {"N": 1, "Cl": 1} |
{"N": 2} |
0.33 | {"N": 3} |
0.00 | -0.33 | v1 | сравнить 3D |
| #319 | RuL6 | Ru(2) | {"N": 1, "Cl": 1} |
{"N": 2} |
0.33 | {"N": 3} |
0.00 | -0.33 | v1 | сравнить 3D |
| #321 | 4a | Ru(2) | {"Cl": 1, "N": 1} |
{"N": 2} |
0.33 | {"N": 3} |
0.00 | -0.33 | v1 | сравнить 3D |
| #322 | 4b | Ru(2) | {"N": 1, "Cl": 1} |
{"N": 2} |
0.33 | {"N": 4} |
0.00 | -0.33 | v1 | сравнить 3D |
| #323 | 4c | Ru(2) | {"N": 1, "Cl": 1} |
{"N": 2} |
0.33 | {"N": 1} |
0.00 | -0.33 | v1 | сравнить 3D |
| #360 | Ru10 | Ru(2) | {"O": 5, "N": 3, "P": 1} |
{"N": 2, "P": 1} |
0.33 | {"N": 6, "P": 1} |
0.00 | -0.33 | v1 | сравнить 3D |
| #369 | 3d,Ru2 | Ru(2) | {"N": 1} |
{"N": 3} |
0.33 | {"N": 6} |
0.00 | -0.33 | v1 | сравнить 3D |
| #384 | Ru(II)-3 | Ru(2) | {"N": 1} |
{"N": 3} |
0.33 | {"N": 9} |
0.00 | -0.33 | v1 | сравнить 3D |
| #393 | [Ru(TAP)2phen]2+ | Ru(2) | {"N": 6} |
{"N": 2} |
0.33 | {"N": 10} |
0.00 | -0.33 | v1 | сравнить 3D |
| #404 | Ru-cipro | Ru(3) | {"O": 4, "N": 1} |
{"S": 1} |
0.00 | {"S": 2, "O": 1} |
0.33 | +0.33 | v2 | сравнить 3D |
| #405 | Ru-nf | Ru(3) | {"O": 4, "N": 1} |
{"S": 1} |
0.00 | {"O": 2, "S": 1} |
0.33 | +0.33 | v2 | сравнить 3D |
| #406 | Ru-levo | Ru(3) | {"O": 4, "N": 1} |
{"S": 1} |
0.00 | {"S": 2, "O": 1} |
0.33 | +0.33 | v2 | сравнить 3D |
| #407 | Ru-oflo | Ru(3) | {"N": 1, "O": 4} |
{"S": 1} |
0.00 | {"O": 2, "S": 1} |
0.33 | +0.33 | v2 | сравнить 3D |
| #408 | Ru-enro | Ru(3) | {"O": 4} |
{"S": 1} |
0.00 | {"O": 2, "S": 1} |
0.33 | +0.33 | v2 | сравнить 3D |
| #413 | Ru1 | Ru(2) | {"N": 6} |
{"N": 4} |
0.67 | {"N": 18} |
0.33 | -0.33 | v1 | сравнить 3D |
| #423 | [Ru(C6Me6)L1Cl] (1) | Ru(2) | {"O": 1, "N": 1} |
{"N": 2} |
0.33 | {"O": 1, "N": 1} |
0.00 | -0.33 | v1 | сравнить 3D |
| #444 | 1 | Ru(2) | {"O": 2} |
{"N": 1, "O": 1} |
0.33 | {"N": 2, "O": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #445 | 2 | Ru(2) | {"O": 2} |
{"N": 1, "O": 1} |
0.33 | {"N": 2, "O": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #462 | RuAEM | Ru(2) | {"N": 1, "Cl": 1} |
{"N": 2} |
0.33 | {"N": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #503 | 1,С1 | Ru(2) | {"O": 2} |
{"O": 1, "N": 1} |
0.33 | {"O": 1, "N": 1} |
0.00 | -0.33 | v1 | сравнить 3D |
| #504 | 2,3 | Ru(2) | {"Cl": 2, "N": 1} |
{"N": 1} |
0.33 | {"N": 1} |
0.00 | -0.33 | v1 | сравнить 3D |
| #524 | 1a | Ru(2) | {"O": 3} |
{"O": 1} |
0.33 | {"O": 4} |
0.00 | -0.33 | v1 | сравнить 3D |
| #546 | 5 | Ru(2) | {"O": 1, "P": 1} |
{"N": 1, "P": 1} |
0.33 | {"N": 6, "P": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #552 | Ru0,Ru1 | Ru(2) | {"N": 1} |
{"N": 3} |
0.33 | {"N": 9} |
0.00 | -0.33 | v1 | сравнить 3D |
| #555 | Ru2 | Ru(2) | {"N": 1} |
{"N": 3} |
0.33 | {"N": 12} |
0.67 | +0.33 | v2 | сравнить 3D |
| #571 | Complex 2 | Ru(2) | {"O": 1, "N": 2} |
{"N": 1} |
0.33 | {"O": 1, "N": 1} |
0.00 | -0.33 | v1 | сравнить 3D |
| #583 | [RuLCl] | Ru(2) | {"O": 2, "N": 1} |
{"N": 1} |
0.33 | {"N": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #589 | 1 | Ru(2) | {"N": 1} |
{"N": 3} |
0.33 | {"N": 12} |
0.67 | +0.33 | v2 | сравнить 3D |
| #601 | Ru1S | Ru(2) | {"O": 2} |
{"O": 1, "N": 1} |
0.33 | {"O": 3, "N": 9} |
0.67 | +0.33 | v2 | сравнить 3D |
| #603 | Ru3S | Ru(2) | {"O": 2} |
{"O": 1, "N": 1} |
0.33 | {"O": 3, "N": 9} |
0.67 | +0.33 | v2 | сравнить 3D |
| #607 | Ru7S | Ru(2) | {"O": 2} |
{"O": 1, "N": 1} |
0.33 | {"O": 3, "N": 9} |
0.67 | +0.33 | v2 | сравнить 3D |
| #608 | Ru8S | Ru(2) | {"O": 2} |
{"O": 1, "N": 1} |
0.33 | {"O": 3, "N": 9} |
0.67 | +0.33 | v2 | сравнить 3D |
| #625 | I | Ru(2) | {"N": 3, "O": 2, "S": 1} |
{"N": 1, "S": 1} |
0.33 | {"N": 2, "S": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #637 | Ru3 | Ru(2) | {"O": 2, "N": 1} |
{"N": 1} |
0.33 | {"O": 3, "N": 2} |
0.00 | -0.33 | v1 | сравнить 3D |
| #640 | Ru2,2 | Ru(0) | {"N": 1} |
{"N": 3} |
0.33 | {"N": 6} |
0.00 | -0.33 | v1 | сравнить 3D |
| #663 | Ru1 | Ru(2) | {"N": 5, "S": 1} |
{"N": 2} |
0.33 | {"N": 12} |
0.67 | +0.33 | v2 | сравнить 3D |
| #665 | Ru3 | Ru(2) | {"F": 1, "N": 4, "S": 1} |
{"N": 2} |
0.33 | {"N": 12} |
0.67 | +0.33 | v2 | сравнить 3D |
| #677 | 4c | Ru(2) | {"O": 1, "N": 1} |
{"N": 2} |
0.33 | {"O": 2, "N": 2} |
0.00 | -0.33 | v1 | сравнить 3D |