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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Aug-2022 | val-TS-DR | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2221.17913741; Eh | ||||
8-Aug-2022 | nob-TS-DR | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2719.54781813; Eh | ||||
1-Apr-2023 | co-pc-Im_+1_1_pcm_f_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RM06 | GEN | -3275.45625272; Eh | ||||
1-Apr-2023 | co-pc_+1_1_pcm_f_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RM06 | GEN | -3049.22218391; Eh | ||||
1-Apr-2023 | co-pc_HOCO_+2_1_pcm_nbo_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RM06 | GEN | -3238.2066437; Eh | ||||
1-Apr-2023 | co-pc-Py_HOCO_+2_1_pcm_f_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RM06 | GEN | -3486.43087002; Eh | ||||
1-Apr-2023 | co-pc-Im_HOCO_+2_1_pcm_nbo_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RM06 | GEN | -3464.4020746; Eh | ||||
1-Apr-2023 | co-pc-Py_HOCO_+2_1_pcm_nbo_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RM06 | GEN | -3486.43087; Eh | ||||
1-Apr-2023 | co-pc-Im_HOCO_+2_1_pcm_f_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RM06 | GEN | -3464.40207463; Eh | ||||
15-Nov-2023 | /Cluster_M06 I2 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4542.23520912; Eh |
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- 151 Gaussian