Browsing by Subject Transition metals
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Aug-2025 | Agarwal-Re_-_formate-complex_in_CH3CN_-_single-point_energy_calc | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBE1PBE | AUG-CC-PVTZ GEN | -1103.1102497; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_formate-complex_in_THF_-_single-point_energy_calcul | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBE1PBE | AUG-CC-PVTZ GEN | -1103.1068163; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_formate-complex_in_toluene_-_single-point_energy_ca | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBE1PBE | AUG-CC-PVTZ GEN | -1103.0986434; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_formate-complex_in_water_-_single-point_energy_calc | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBE1PBE | AUG-CC-PVTZ GEN | -1103.1107605; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_Re-H_in_CH3CN_-_single-point_energy_calculation_of_ | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBE1PBE | AUG-CC-PVTZ GEN | -914.614022; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_Re-H_in_THF_-_single-point_energy_calculation_of_op | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBE1PBE | AUG-CC-PVTZ GEN | -914.6111044; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_Re-H_in_toluene_-_single-point_energy_calculation_o | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBE1PBE | AUG-CC-PVTZ GEN | -914.6042394; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_Re-H_in_water_-_single-point_energy_calculation_of_ | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBE1PBE | AUG-CC-PVTZ GEN | -914.6144554; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_sigma-complex_-_6-311++G_-_optimization_and_frequen | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G GEN | -1102.62882597; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_sigma-complex_-_6-311++G__-_optimization_and_frequn | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G** GEN | -1102.96782502; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_sigma-complex_-_6-311+G_-_optimization_and_frequenc | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-311+G GEN | -1102.62833698; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_sigma-complex_-_6-311G__-_optimization_and_frequenc | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G** GEN | -1102.94668882; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_sigma-complex_-_B3LYP_-_optimization_and_frequnecy_ | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -1103.15241630; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_sigma-complex_-_D3_-_optimization_and_frequency_cal | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP GEN | -1101.93140709; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_sigma-complex_-_def2-TZVPP_-_optimization_and_frequ | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP GEN | -1103.09364827; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_sigma-complex_-_M06_-_optimization_and_frequnecy_ca | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06 | DEF2SVP GEN | -1102.37724161; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_sigma-complex_-_no_empirical_dispersion_-_optimizat | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP GEN | -1101.90557905; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_sigma-complex_-_omega-B97XD_-_optimization_and_freq | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | DEF2SVP GEN | -1102.71009354; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_sigma-complex_-_PCM_-_optimization_and_frequency_ca | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP GEN | -1101.95105822; Eh | |||
| 4-Aug-2025 | Agarwal-Re_-_sigma-complex_-_SMD_-_optimization_and_frequency_ca | Hernæs Norheim, Eri Karoline | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP GEN | -1101.94615477; Eh |