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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Nov-2020 | 18 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2TZVP DEF2TZVP/W06 | -1405.82146168; Eh | ||||
19-Nov-2020 | 17 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2TZVP DEF2TZVP/W06 | -1518.97020041; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures m06l_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) SDDALL GEN | -2433.92229604; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures m06l_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) SDDALL GEN | -2742.30222424; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures m06l_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) GEN | -308.356877978; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures ga_m06l_dmadprod | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) SDDALL GEN | -2966.97467237; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures ga_m06l_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) GEN | -533.024376520; Eh | ||||
25-Feb-2021 | //ht_paper_misc h2_h2o_m06l//ht_paper_misc/h2_h2o_m06l H2O m06l-H2O | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) 6-31+G(D) GEN | -76.4338163730; Eh | ||||
25-Feb-2021 | //ht_paper_misc h2_h2o_m06l//ht_paper_misc/h2_h2o_m06l H2 m06l-h2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) GEN | -1.16757060113; Eh | ||||
8-Jun-2020 | i_M06-L | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RM06L | DEF2TZVPP DEF2TZVPP/FIT | -1824.22750107; Eh |
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