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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Dec-2018 | d01-a3pmo12-opt-pcm-1e_com | Lang, Zhong Ling | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | UB3LYP | - | -4163.34850905; Eh | |||
 | 16-Feb-2018 | PCo4_S2prime_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7086.53814541; Eh | |||
 | 16-Feb-2018 | VCo4_S2_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7216.08430553; Eh | |||
 | 16-Feb-2018 | VCo4_S0_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7217.44449810; Eh | |||
 | 16-Feb-2018 | PCo4_S3prime_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7162.55430246; Eh | |||
 | 16-Feb-2018 | PCo4_TS_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7162.52404161; Eh | |||
 | 16-Feb-2018 | VCo4_S3_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7291.89649374; Eh | |||
 | 16-Feb-2018 | PCo4_S1prime_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7087.26848756; Eh | |||
 | 16-Feb-2018 | VCo4_S3prime_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7292.52608941; Eh | |||
 | 16-Feb-2018 | PCo4_S2_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7086.12012813; Eh |
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