| Training set | Test set | ||||
| CODE | EA | CODE | EA | CODE | EA |
| TCNQ_1 | 4.7196 | TCNQ_16 | 4.7253 | TCNQ_31 | 4.7153 |
| TCNQ_2 | 4.6219 | TCNQ_17 | 3.8607 | TCNQ_32 | 4.5776 |
| TCNQ_3 | 4.5302 | TCNQ_18 | 3.8297 | TCNQ_33 | 5.0778 |
| TCNQ_4 | 4.5376 | TCNQ_19 | 3.8085 | TCNQ_34 | 5.5402 |
| TCNQ_5 | 4.2251 | TCNQ_20 | 4.9545 | TCNQ_35 | 4.7109 |
| TCNQ_6 | 4.3299 | TCNQ_21 | 5.0348 | TCNQ_36 | 4.8048 |
| TCNQ_7 | 4.4298 | TCNQ_22 | 4.3152 | TCNQ_37 | 3.5692 |
| TCNQ_8 | 3.708 | TCNQ_23 | 5.2544 | TCNQ_38 | 4.5944 |
| TCNQ_9 | 4.438 | TCNQ_24 | 4.4573 | TCNQ_39 | 4.9333 |
| TCNQ_10 | 4.6023 | TCNQ_25 | 4.8206 | TCNQ_40 | 4.4605 |
| TCNQ_11 | 4.5517 | TCNQ_26 | 4.8021 | ||
| TCNQ_12 | 4.4094 | TCNQ_27 | 4.5060 | ||
| TCNQ_13 | 4.5582 | TCNQ_28 | 3.3972 | ||
| TCNQ_14 | 4.5253 | TCNQ_29 | 4.0640 | ||
| TCNQ_15 | 4.8269 | TCNQ_30 | 4.4714 | ||