Table 1. Mean Absolute Deviation (MAD) and Maximum (MAX) Deviation (in Parentheses) of Fundamental Transition Frequencies (in cm–1) with Respect to Experimental Reference Data of Some Benchmark Molecules, Dependent on the Method of Computation.
| Molecule | VPT2 | VCI(QFF) | VCI(2D) | VCI(3D) | VCI(4D) |
|---|---|---|---|---|---|
| H2CO | 1.5 (3.1) | 6.2 (12.3) | 13.1 (51.5) | 2.4 (7.4) | 1.4 (3.2) |
| CH2F2 | 1.8 (5.3) | 5.4 (16.2) | 11.1 (80.8) | 2.0 (8.4) | 1.5 (3.8) |
| HCSCN | 3.0 (8.0) | 9.7 (17.2) | 6.4 (17.2) | 5.4 (15.3) | 2.7 (7.5) |
| CHFClBr | 0.7 (3.8) | 3.0 (9.8) | 1.5 (4.0) | 1.1 (3.5) | 1.1 (3.2) |
| H2NBH2 | 4.1 (12.6) | 29.0 (91.1) | 15.7 (58.8) | 9.8 (19.8) | 4.3 (7.5) |
| C2H4 | 2.9 (9.0) | 9.9 (26.2) | 10.7 (27.4) | 10.6 (34.0) | 2.7 (5.9) |
| C2H3F | 2.2 (6.4) | 16.3 (57.1) | 16.9 (88.5) | 3.2 (10.2) | 3.0 (5.9) |
| NH2CHO | 28.7 (173.5) | 192.1 (474.1) | 30.2 (125.2) | 22.8 (70.1) | 3.2 (9.4) |
| HCCCHO | 4.7 (11.9) | 38.0 (186.1) | 46.8 (165.2) | 3.6 (6.4) | 2.9 (7.0) |
| H3COPO | 4.2 (12.9) | 20.4 (66.2) | 24.8 (139.7) | 7.3 (32.3) | 3.6 (8.2) |
| H2CCNH | 3.7 (14.6) | 22.7 (66.8) | 7.8 (14.9) | 2.6 (6.7) | 2.9 (5.6) |
| C3H4 | 10.5 (23.7) | 24.5 (107.5) | 4.7 (10.8) | 2.6 (6.3) | |
| C2H4O | 11.1 (86.5) | 17.7 (81.3) | 15.8 (91.9) | 20.0 (91.0) | 3.8 (11.7) |
| C2H4S | 3.7 (9.7) | 8.9 (26.5) | 12.1 (26.5) | 7.6 (38.1) | 2.9 (9.0) |
| C2H6 | 13.3 (69.0) | 16.9 (40.4) | 8.7 (33.8) | 1.5 (3.6) | |
| C2H5F | 8.2 (38.6) | 14.0 (50.6) | 23.5 (80.8) | 8.0 (44.7) | 3.2 (6.6) |
| B2H6 | 3.8 (14.2) | 7.8 (23.6) | 20.1 (88.5) | 10.2 (29.8) | 2.6 (8.6) |
| H3NBH3 | 12.9 (36.0) | 19.9 (34.2) | 6.8 (33.8) | 4.0 (6.6) | |
| Average | 5.6 (27.3) | 24.3 (74.1) | 17.2 (64.9) | 7.6 (27.3) | 2.7 (6.6) |