Using coupled cluster singles, doubles and perturbative triples CCSD(T) methods with augmented correlation consistent basis sets up to the 5Z level, dissociation energies and structural parameters were obtained for CH₄-O₂, NH₃-O₂, H₂O-O₂ and HF-O₂ triplet complexes. Most stable for CH₄-O₂ is a structure with three hydrogens facing O₂ in T-shape (dissociation energy D_e=168 cm^-1), for NH₃-O₂ a structure with two hydrogens facing O₂ in X shape (D_e=196 cm^-1), and for H₂O-O₂ (D_e=222 cm^-1) and HF-O₂ (D_e=301 cm^-1) a hydrogen bonded structure. Energies, geometries, vibrational frequencies, infrared intensities and dipole/quadrupole moments of the four complexes were compared. While such properties change gradually from CH₄-O₂ to H₂O-O₂, they are much more pronounced for HF-O₂. The transition from van der Waals to hydrogen bonding was followed. There are significant changes in the O₂ frequencies for hydrogen-bonded structures. Due to increased vibrational intensities such complexes may contribute to the greenhouse effect.

使用耦合的单，双和扰动三重耦合CCSD（T）方法，将相关一致性基础设置提高到5Z级，获得CH ₄ -O ₂，NH ₃ -O ₂，H ₂ O-O _2的解离能和结构参数和HF-O ₂三重态络合物。对于CH ₄ -O ₂最稳定的是三个氢以T形面向O ₂的结构（解离能D _e = 168 cm ^-1），对于NH ₃ -O ₂是两个氢的X形面向O ₂的结构。 （D_e = 196 cm ^-1），对于H ₂ O-O ₂（D _e = 222 cm ^-1）和HF-O ₂（D _e = 301 cm ^-1），为氢键结构。比较了这四个配合物的能量，几何形状，振动频率，红外强度和偶极/四极矩。尽管这种性质从CH ₄ -O ₂逐渐变为H ₂ O-O ₂，但对于HF-O ₂则更为明显。随后进行了从范德华斯到氢键的转变。O ₂有重大变化氢键结构的频率。由于增加的振动强度，此类配合物可能有助于温室效应。