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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/PhPm/IrH2PhPmIMesPPh3_CHTS IrH2PhPmIMesPPh3_CHTS	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RM06L	6-311G(D,P) SDD GENECP	-2561.65204764; Eh
	23-Jun-2025	/DCM/PhPm/IrHH2PhPmIMesPPh3 IrHH2PhPmIMesPPh3	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	6-311G(D,P) SDD GENECP	-2561.67798459; Eh
	23-Jun-2025	/DCM/PhPm/IrH2PhPmIMesPPh3_rotTS IrH2PhPmIMesPPh3_rotTS_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-2562.1845155; Eh
	23-Jun-2025	/DCM/PhPm/IrH2PhPmIMesPPh3_CHTS IrH2PhPmIMesPPh3_CHTS_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-2562.1564911; Eh
	23-Jun-2025	/DCM/PhPm/IrHH2PhPmIMesPPh3 IrHH2PhPmIMesPPh3_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-2562.184577; Eh
	23-Jun-2025	/CHCl3/ActiveCatalyst/CHCl3 CHCl3	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	6-311G(D,P) GENECP	-1419.29793081; Eh
	23-Jun-2025	/CHCl3/ActiveCatalyst/H2 H2_sp_CHCl3	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-1.1733227; Eh
	23-Jun-2025	/CHCl3/ActiveCatalyst/CHCl3 CHCl3_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-1419.3759808; Eh
	23-Jun-2025	/DCM/PhNO2/IrH2PhNO2IMesPPh3_rotTS IrH2PhNO2IMesPPh3_rotTS	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RM06L	6-311G(D,P) SDD GENECP	-2503.02571327; Eh
	23-Jun-2025	/DCM/PhNO2/IrH2DCMPhNO2IMesPPh3 IrH2DCMPhNO2IMesPPh3	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	6-311G(D,P) SDD GENECP	-3462.78130283; Eh

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