Browsing by Author Rabbani, S M Gulam
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Feb-2025 | /Catalyst_structure H4_Pt_Mo6_O20_species_81 | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2TZVP | -2037.56321662; Eh | |||
| 3-Feb-2025 | /Catalyst_structure H4_Pt_Mo6_O20_species_83 | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2TZVP | -2037.55647279; Eh | |||
| 3-Feb-2025 | /Catalyst_structure H4_Pt_Mo6_O20_species_88 | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06L | DEF2TZVP | -2037.61382600; Eh | |||
| 3-Feb-2025 | /Catalyst_structure H4_Pt_Mo6_O20_species_91 | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2TZVP | -2037.55781230; Eh | |||
| 3-Feb-2025 | /Catalyst_structure H4_Pt_Mo6_O20_spin1_species_88 | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06L | DEF2TZVP | -2037.61382600; Eh | |||
| 3-Feb-2025 | /Catalyst_structure H4_Pt_Mo6_O22_species_97 | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2TZVP | -2188.10064513; Eh | |||
| 3-Feb-2025 | /Catalyst_structure H4_Pt_Mo6_O22_species_98 | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2TZVP | -2188.10056543; Eh | |||
| 3-Feb-2025 | /Catalyst_structure H6_Pt_Mo6_O22_species_32 | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2TZVP | -2189.29360820; Eh | |||
| 3-Feb-2025 | /Catalyst_structure H6_Pt_Mo6_O22_species_35 | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2TZVP | -2189.28485793; Eh | |||
| 3-Feb-2025 | /Catalyst_structure H8_Pt_Mo6_O22_species_79_ | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2TZVP | -2190.49632109; Eh | |||
| 3-Feb-2025 | /Catalyst_structure H8_Pt_Mo6_O22_species_87 | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2TZVP | -2190.50251600; Eh | |||
| 3-Feb-2025 | /CO2_hydrogenation_pathway C | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2TZVP | -2075.00593446; Eh | |||
| 3-Feb-2025 | /CO2_hydrogenation_pathway CH | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06L | DEF2TZVP | -2075.64448438; Eh | |||
| 3-Feb-2025 | /CO2_hydrogenation_pathway CH2 | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2TZVP | -2076.28341384; Eh | |||
| 3-Feb-2025 | /CO2_hydrogenation_pathway CH2O | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2TZVP | -2151.57796740; Eh | |||
| 3-Feb-2025 | /CO2_hydrogenation_pathway CH2OH | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06L | DEF2TZVP | -2152.17619040; Eh | |||
| 3-Feb-2025 | /CO2_hydrogenation_pathway CH3O | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06L | DEF2TZVP | -2152.18843106; Eh | |||
| 3-Feb-2025 | /CO2_hydrogenation_pathway CH3OH | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2TZVP | -2152.77763172; Eh | |||
| 3-Feb-2025 | /CO2_hydrogenation_pathway CHO | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06L | DEF2TZVP | -2150.97723117; Eh | |||
| 3-Feb-2025 | /CO2_hydrogenation_pathway CHOH | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2TZVP | -2151.53071543; Eh |