Center for Theoretical Chemical Physics Laboratory of Molecular Catalysis Iovative Material Ref:Abrams,M.L.PhD Thesis,General-Order Single-Reference and Multi-Reference Methods in Quantum Chemistry,2005 Table 6:Spectroscopic constants of X 3>-NH. Method Energy Te We WeTe Be De Qe De FCI/DZP -25.208881 1.2491 2339 47.6 11.700 0.12e-02 0.399 3.48 FCI/6-31G*(⑤d) -25.206493 1.2346 2392 52.2 11.977 0.12e-02 0.429 3.51 FCI/6-31G** -25.207157 1.2344 2388 52.0 11.980 0.12e-02 0.431 3.51 FCI/cc-pVDZ -25.215324 1.2559 2340 48.8 11.574 0.11e-02 0.396 3.44 FCI/cc-pVDZ(6d) -25.216182 1.2553 2343 49.0 11.584 0.11e-02 0.398 3.44 FCI/WMR-ANO -25.214743 1.2675 2309 49.5 11.364 0.11e-02 0.388 3.47 FCI/6-31G**(opt) -25.211093 1.2446 2376 52.5 11.786 0.12e-02 0.415 3.49 FCI/DZP-NO -25.229338 1.2366 2354 50.9 11.940 0.12e-02 0.457 3.57 FCI/DZP-NO(5Z) -25.229704 1.2362 2350 51.8 11.948 0.12e-02 0.446 3.57 Experiment 1.2324 2367 49.4 12.021 0.12e-02 0.412 3.57 Energies in a.u.,re in A,De in eV,and all other quantities in cm-1. 振华制 2013/10/14 What Theory Can Do 造李 振 华 制 2013/10/14 What Theory Can Do 9 造 Ref: Abrams, M. L. PhD Thesis, General-Order Single-Reference and Multi-Reference Methods in Quantum Chemistry, 2005