Table 1. Semi-Experimental, rev-DSDPBEP86, and PW6B95 Equilibrium Geometries of the New Molecules Added to the SE100 Databasea.
| molecule | parameter | SE | rev-DSDPBEP86 | PW6B95 |
|---|---|---|---|---|
| BHFOH | r(B–H) | 1.189385(49) | 1.1932 | 1.1973 |
| r(B–F) | 1.31961(15) | 1.3265 | 1.3390 | |
| r(B–O) | 1.34626(15) | 1.3537 | 1.3478 | |
| r(O–H) | 0.95735(16) | 0.9603 | 0.9590 | |
| α(HBF) | 119.381(44) | 119.37 | 119.14 | |
| α(HBO) | 123.459(44) | 123.48 | 124.38 | |
| α(HOB) | 112.714(18) | 112.76 | 113.07 | |
| BH2OH | r(B–H1) | 1.1957(16) | 1.1982 | 1.2044 |
| r(B–H2) | 1.1899(16) | 1.1926 | 1.1997 | |
| r(B–O) | 1.34979(13) | 1.3569 | 1.3524 | |
| r(O–H) | 0.9558(17) | 0.9614 | 0.9600 | |
| α(HBH) | 122.84(15) | 122.77 | 123.02 | |
| α(HBO) | 119.80(23) | 120.49 | 120.35 | |
| α(HOB) | 112.90(19) | 112.94 | 113.18 | |
| BH(OH)2 | r(B2–H1) | 1.189723(80) | 1.1936 | 1.1986 |
| r(B–O3) | 1.35353(19) | 1.3608 | 1.3574 | |
| r(B–O4) | 1.36364(17) | 1.3709 | 1.3674 | |
| r(O3–H5) | 0.96034(15) | 0.9634 | 0.9621 | |
| r(O4–H6) | 0.95625(24) | 0.9596 | 0.9580 | |
| α(H1B2O3) | 118.527(94) | 118.534 | 118.658 | |
| α(O3B2O4) | 119.1251(41) | 119.171 | 118.877 | |
| α(B2O3H5) | 111.9132(59) | 111.956 | 111.932 | |
| α(B2O4H6) | 116.223(77) | 116.33 | 116.52 | |
| cyc-H2C3O | r(C=O) | 1.20043(13) | 1.2044 | 1.2024 |
| r(C2–C3) | 1.42887(42) | 1.4350 | 1.4298 | |
| r(C–H) | 1.078173(54) | 1.0814 | 1.0862 | |
| α(CCO) | 151.9272(23) | 151.93 | 151.91 | |
| α(CCH) | 153.7200(64) | 153.78 | 153.86 | |
| H2C=NOH | r(N–O) | 1.39899(35) | 1.4005 | 1.3867 |
| r(C=N) | 1.27112(42) | 1.2728 | 1.2679 | |
| r(C–H1) | 1.08425(47) | 1.0873 | 1.0918 | |
| r(C–H2) | 1.07952(64) | 1.0814 | 1.0858 | |
| r(O–H3) | 0.9627(12) | 0.9627 | 0.9607 | |
| α(CNO) | 110.548(15) | 110.87 | 111.31 | |
| α(H1CN) | 122.238(43) | 122.47 | 122.54 | |
| α(H2CN) | 116.223(77) | 116.33 | 116.52 | |
| α(H3ON) | 102.65(11) | 102.61 | 103.41 | |
| cyc-C3H3NO | r(O1–C2) | 1.35097(30) | 1.3548 | 1.3487 |
| r(C2=N3) | 1.28819(27) | 1.2926 | 1.2897 | |
| r(C4–N3) | 1.39268(30) | 1.3945 | 1.3848 | |
| r(C4=C5) | 1.34934(20) | 1.3531 | 1.3528 | |
| r(C2–H2) | 1.07481(26) | 1.0774 | 1.0800 | |
| r(C4–H4) | 1.07433(26) | 1.0767 | 1.0804 | |
| r(C5–H5) | 1.07300(58) | 1.0752 | 1.0785 | |
| α(NCO) | 115.076(19) | 114.93 | 114.65 | |
| α(CNC) | 103.884(17) | 103.94 | 104.13 | |
| α(CCN) | 109.003(20) | 109.04 | 109.06 | |
| α(HCO) | 116.832(20) | 116.74 | 116.88 | |
| α(HCN) | 121.867(61) | 121.93 | 122.06 | |
| α(HCC) | 135.145(61) | 135.16 | 135.21 | |
| iso-cyc-C3H3NO | r(O1–N2) | 1.39274(57) | 1.3930 | 1.3802 |
| r(N2=C3) | 1.30706(85) | 1.3121 | 1.3064 | |
| r(C3–C4) | 1.42101(61) | 1.4213 | 1.4191 | |
| r(C4=C5) | 1.3515(10) | 1.3577 | 1.3564 | |
| r(C3–H3) | 1.07590(50) | 1.0793 | 1.0831 | |
| r(C4–H4) | 1.07311(54) | 1.0759 | 1.0795 | |
| r(C5–H5) | 1.07556(90) | 1.0777 | 1.0813 | |
| α(CNO) | 105.518(42) | 105.41 | 105.48 | |
| α(CCN) | 112.159(57) | 112.20 | 112.16 | |
| α(CCC) | 102.986(54) | 103.003 | 102.79 | |
| α(HCN) | 118.50(13) | 118.71 | 118.78 | |
| α(H7C4C3) | 128.44(13) | 128.77 | 128.87 | |
| α(H8C5C4) | 133.52(24) | 133.64 | 133.62 | |
| C6H5OH | r(C1–C2) | 1.39197(64) | 1.3941 | 1.3927 |
| r(C2–C3) | 1.39010(43) | 1.3937 | 1.3910 | |
| r(C3–C4) | 1.39018(43) | 1.3921 | 1.3902 | |
| r(C4–C5) | 1.39170(43) | 1.3951 | 1.3929 | |
| r(C5–C6) | 1.38882(37) | 1.3943 | 1.3926 | |
| r(C1–O1) | 1.36386(28) | 1.3681 | 1.3632 | |
| r(O1–H7) | 0.95939(50) | 0.9624 | 0.9600 | |
| r(C2–H2) | 1.08363(33) | 1.0856 | 1.0888 | |
| r(C3–H3) | 1.08090(22) | 1.0836 | 1.0870 | |
| r(C4–H4) | 1.07960(16) | 1.0826 | 1.0859 | |
| r(C5–H5) | 1.08133(23) | 1.0836 | 1.0870 | |
| r(C6–H6) | 1.07972(30) | 1.0828 | 1.0859 | |
| α(C1C2C3)fixed | 119.68 | 119.68 | 119.65 | |
| α(C2C3C4)fixed | 120.50 | 120.50 | 120.56 | |
| α(C3C4C5)fixed | 119.30 | 119.30 | 119.22 | |
| α(C4C5C6)fixed | 120.79 | 120.74 | 120.83 | |
| α(C2C1O1)fixed | 122.42 | 122.45 | 122.44 | |
| α(C1O1H7) | 108.907(19) | 108.94 | 109.43 | |
| α(C3C2H2) | 120.507(41) | 120.31 | 120.38 | |
| α(C4C3H3) | 120.164(24) | 120.17 | 120.14 | |
| α(C5C4H4)fixed | 120.37 | 120.37 | 120.43 | |
| α(C6C5H5) | 119.286(25) | 119.28 | 119.24 | |
| α(C1C6H6)fixed | 119.05 | 119.04 | 119.24 |