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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jun-2025 | /CHCl3/ActiveCatalyst/IrH2CHCl3IMesPPh3 IrH2CHCl3IMesPPh3 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311G(D,P) SDD GENECP | -3485.52031224; Eh | |||
 | 23-Jun-2025 | /CHCl3/PhCO2Me/IrH2k2PhCO2MeIMesPPh3 IrH2k2PhCO2MeIMesPPh3_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2QZVP | -2526.9098166; Eh | |||
 | 23-Jun-2025 | /CHCl3/PhPm/IrH2PhPmIMesPPh3_rotTS IrH2PhPmIMesPPh3_rotts_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2QZVP | -2562.175182; Eh | |||
 | 23-Jun-2025 | /CHCl3/PhPm/IrH2PhPmIMesPPh3_CHTS IrH2PhPmIMesPPh3_CHTS_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2QZVP | -2562.150112; Eh | |||
 | 23-Jun-2025 | /CHCl3/ActiveCatalyst/IrH2CHCl3IMesPPh3 IrH2CHCl3IMesPPh3_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2QZVP | -3485.9980675; Eh | |||
 | 23-Jun-2025 | /CHCl3/PhPm/IrH2PhPm2IMesPPh3 IrH2PhPm2IMesPPh3_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2QZVP | -3057.727359; Eh | |||
 | 23-Jun-2025 | /CHCl3/PhPm/IrHH2PhPmIMesPPh3 IrHH2PhPmIMesPPh3_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2QZVP | -2562.1775819; Eh | |||
 | 23-Jun-2025 | /EDA/IrH2IMesPPh3 IrH2IMesPPh3_opt | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311G(D,P) SDD GENECP | -2066.18573893; Eh | |||
 | 23-Jun-2025 | /CHCl3/PhPm/IrH2PhPmIMesPPh3 IrH2PhPmIMesPPh3_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2QZVP | -2562.1871913; Eh | |||
 | 23-Jun-2025 | /CHCl3/ActiveCatalyst/IrH2CHCl32IMesPPh3 IrH2CHCl32IMesPPh3 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311G(D,P) SDD GENECP | -4904.83793069; Eh |
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- 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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