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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jun-2025 | /DCM/PhCO2Me/IrH2PhCO2MeIMesPPh3_rotTS IrH2PhCO2MeIMesPPh3_rotTS_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2QZVP | -2526.9078166; Eh | |||
 | 23-Jun-2025 | /DCM/PhCO2Me/IrH2PhCO2MeIMesPPh3_CHTS IrH2PhCO2MeIMesPPh3_CHTS_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2QZVP | -2526.8805825; Eh | |||
 | 23-Jun-2025 | /DCM/PhCO2Me/IrH2k2PhCO2MeIMesPPh3 IrH2k2PhCO2MeIMesPPh3_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2QZVP | -2526.9181605; Eh | |||
 | 23-Jun-2025 | /DCM/PhCO2Me/IrHH2PhCO2MeIMesPPh3 IrHH2PhCO2MeIMesPPh3_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2QZVP | -2526.9096341; Eh | |||
 | 23-Jun-2025 | /DCM/PhCO2Me/IrH2PhCO2MeIMesPPh3 IrH2PhCO2MeIMesPPh3_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2QZVP | -2526.9268888; Eh | |||
 | 24-Jun-2025 | /PAm2_doublet PAm2_C2_1_doublet | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | UHF; UB3LYP | STO-3G 3-21G 6-31G(D) 6-31+G(D) | -453.251383638; Eh | |||
 | 24-Jun-2025 | /PAm2_doublet PAm2_C2v_1_doublet | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | UHF; UB3LYP | STO-3G 3-21G 6-31G(D) 6-31+G(D) | -453.237435073; Eh | |||
 | 24-Jun-2025 | /PAm2_doublet PAm2_Cs_1_doublet | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | UHF; UB3LYP | STO-3G 3-21G 6-31G(D) 6-31+G(D) | -453.246136544; Eh | |||
 | 24-Jun-2025 | /PAm2_doublet PAm2_C2v_2_doublet | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | UHF; UB3LYP | STO-3G 3-21G 6-31G(D) 6-31+G(D) | -453.241889348; Eh | |||
 | 24-Jun-2025 | /PAm2_doublet PAm2_Cs_2_doublet | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | UHF; UB3LYP | 3-21G 6-31G(D) 6-31+G(D) | -453.246136528; Eh |
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Subject
- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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