| ID | Abbr | Metal | GT | v1 Pred | v1 | v2 Pred | v2 | Δ | Лучше | |
|---|---|---|---|---|---|---|---|---|---|---|
| #40 | 2a,[Ru(bpy)2p-NPIP]2+ | Ru(2) | {"N": 1, "O": 2} |
{"N": 2} |
0.25 | {"N": 15} |
0.31 | +0.06 | v2 | сравнить 3D |
| #42 | 3a,7,[Ru(phen)2p-NPIP]2+ | Ru(2) | {"N": 1, "O": 2} |
{"N": 2} |
0.25 | {"N": 15} |
0.31 | +0.06 | v2 | сравнить 3D |
| #642 | 2 | Ru(2) | {"O": 5} |
{"O": 2} |
0.40 | {"S": 11, "O": 2} |
0.46 | +0.06 | v2 | сравнить 3D |
| #833 | D1 | Ru(2) | {"S": 1, "N": 2, "O": 3} |
{"S": 1, "N": 1} |
0.33 | {"S": 6} |
0.27 | -0.06 | v1 | сравнить 3D |
| #834 | D2 | Ru(2) | {"S": 1, "N": 2, "O": 2} |
{"N": 1, "S": 1} |
0.40 | {"N": 3, "S": 6} |
0.45 | +0.05 | v2 | сравнить 3D |
| #666 | Ru4 | Ru(2) | {"N": 1, "O": 2} |
{"N": 1} |
0.33 | {"N": 12} |
0.38 | +0.05 | v2 | сравнить 3D |
| #371 | RuL | Ru(3) | {"N": 2, "O": 3} |
{"O": 1} |
0.20 | {"O": 1} |
0.25 | +0.05 | v2 | сравнить 3D |
| #436 | 8a | Ru(2) | {"O": 3} |
{"O": 1} |
0.33 | {"O": 2, "N": 2} |
0.29 | -0.05 | v1 | сравнить 3D |
| #437 | 8b | Ru(2) | {"O": 3} |
{"O": 1} |
0.33 | {"O": 2, "N": 2} |
0.29 | -0.05 | v1 | сравнить 3D |
| #439 | 8d | Ru(2) | {"O": 3} |
{"O": 1} |
0.33 | {"O": 2, "N": 2} |
0.29 | -0.05 | v1 | сравнить 3D |
| #92 | 7 | Ru(2) | {"P": 1} |
{"P": 2} |
0.50 | {"P": 5, "N": 3} |
0.45 | -0.05 | v1 | сравнить 3D |
| #829 | Complex 1 | Ru(2) | {"O": 4} |
{"O": 2} |
0.50 | {"N": 10, "O": 1} |
0.45 | -0.05 | v1 | сравнить 3D |
| #718 | [Ru(N-P)2(NCS)2] | Ru(2) | {"N": 2, "S": 2, "P": 2} |
{"N": 2, "P": 1} |
0.50 | {"N": 8, "P": 3} |
0.55 | +0.05 | v2 | сравнить 3D |
| #260 | 2 | Ru(2) | {"F": 2, "N": 4} |
{"N": 2} |
0.33 | {"N": 16} |
0.38 | +0.04 | v2 | сравнить 3D |
| #262 | 4 | Ru(2) | {"Br": 2, "N": 4} |
{"N": 2} |
0.33 | {"N": 16} |
0.38 | +0.04 | v2 | сравнить 3D |
| #154 | Ru-1,1,4 | Ru(2) | {"N": 2, "Cl": 1} |
{"N": 2} |
0.67 | {"N": 8} |
0.62 | -0.04 | v1 | сравнить 3D |
| #402 | Ru-PIP,1 | Ru(2) | {"N": 1} |
{"N": 2} |
0.50 | {"N": 13} |
0.46 | -0.04 | v1 | сравнить 3D |
| #786 | 2,Ru2 | Ru(2) | {"S": 1, "P": 2} |
{"P": 2} |
0.67 | {"N": 3, "S": 3, "P": 5} |
0.64 | -0.03 | v1 | сравнить 3D |
| #641 | 1 | Ru(2) | {"O": 5} |
{"O": 2} |
0.40 | {"S": 9, "O": 5} |
0.43 | +0.03 | v2 | сравнить 3D |
| #442 | Ru 1:3,1 | Ru(3) | {"S": 6, "N": 3} |
{"S": 2} |
0.22 | {"S": 12} |
0.20 | -0.02 | v1 | сравнить 3D |
| #52 | 2a | Ru(2) | {"O": 6} |
{"O": 2} |
0.33 | {"O": 14, "S": 3} |
0.35 | +0.02 | v2 | сравнить 3D |
| #147 | 1 | Ru(2) | {"O": 3, "P": 2} |
{"P": 2} |
0.40 | {"O": 6, "P": 6} |
0.42 | +0.02 | v2 | сравнить 3D |
| #366 | 3b | Ru(2) | {"N": 7} |
{"N": 4} |
0.57 | {"N": 12} |
0.58 | +0.01 | v2 | сравнить 3D |
| #13 | 5,5' | Ru(2) | {"N": 2, "P": 1} |
|
0.00 | {"P": 6, "N": 6} |
0.00 | +0.00 | = | сравнить 3D |
| #15 | 1 | Ru(2) | {"Cl": 2} |
|
0.00 | {"P": 1} |
0.00 | +0.00 | = | сравнить 3D |
| #16 | 2 | Ru(2) | {"Cl": 2} |
|
0.00 | {"P": 1} |
0.00 | +0.00 | = | сравнить 3D |
| #17 | 3 | Ru(2) | {"Cl": 2} |
|
0.00 | C:6(eta) |
0.00 | +0.00 | = | сравнить 3D |
| #18 | 4 | Ru(2) | {"O": 1, "S": 1} |
|
0.00 | C:6(eta) |
0.00 | +0.00 | = | сравнить 3D |
| #20 | 6 | Ru(2) | {"O": 1, "S": 1} |
{"P": 1} |
0.00 | {"P": 1} |
0.00 | +0.00 | = | сравнить 3D |
| #23 | 9 | Ru(2) | {"O": 2, "S": 1} |
{"P": 1} |
0.00 | {"O": 1, "P": 1} |
0.00 | +0.00 | = | сравнить 3D |
| #24 | 1 · Cl | Ru(2) | {"Cl": 1} |
{"P": 1} |
0.00 | {"P": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #25 | 2 · Cl | Ru(2) | {"Cl": 1} |
{"P": 1} |
0.00 | {"P": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #26 | 3 · Cl | Ru(2) | {"Cl": 1} |
{"P": 1} |
0.00 | {"P": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #27 | 4 · Cl | Ru(2) | {"Cl": 1} |
{"P": 1} |
0.00 | {"P": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #28 | RAPTA-C,RAPTA-C,1,5,10 | Ru(2) | N:1 |
P:1 |
0.00 | {"P": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #29 | RAPTAMe+-C.2 | Ru(2) | {"N": 1} |
{"P": 1} |
0.00 | {"P": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #30 | RAPTA-T,3,4 | Ru(2) | {"N": 1} |
{"P": 1} |
0.00 | {"P": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #31 | RAPTAMe+-T,4 | Ru(2) | {"N": 1} |
{"P": 1} |
0.00 | {"P": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #32 | RAPTA-B,5 | Ru(2) | {"N": 1} |
{"P": 1} |
0.00 | {"P": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #34 | RAPTA-BI,7 | Ru(2) | {"N": 1} |
{"P": 1} |
0.00 | {"P": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #35 | RAPTA-CO2Et,8 | Ru(2) | {"N": 1, "O": 1} |
{"P": 1} |
0.00 | {"P": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #36 | RAPTA-H,9 | Ru(2) | {"N": 1} |
{"P": 1} |
0.00 | {"P": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #47 | 2a | Ru(2) | {"O": 1} |
C:6(eta) |
0.00 | {"O": 2, "N": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #49 | 5a | Ru(2) | {"O": 1} |
C:6(eta) |
0.00 | {"N": 2, "O": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #50 | 5b | Ru(2) | {"O": 1} |
C:6(eta) |
0.00 | {"O": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #58 | 1 | Ru(2) | {"O": 2} |
{"N": 2} |
0.00 | {"O": 3, "S": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #59 | 2 | Ru(3) | {"O": 1} |
C:6(eta) |
0.00 | {"S": 2} |
0.00 | +0.00 | = | сравнить 3D |
| #60 | Ru1 | Ru(2) | {"N": 4} |
{"N": 1} |
0.00 | {"N": 15} |
0.00 | +0.00 | = | сравнить 3D |
| #61 | Ru2 | Ru(2) | {"N": 2} |
{"N": 2} |
0.00 | {"N": 11} |
0.00 | +0.00 | = | сравнить 3D |
| #62 | Ru3 | Ru(2) | {"N": 2} |
{"N": 2} |
0.00 | {"N": 12} |
0.00 | +0.00 | = | сравнить 3D |