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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/PhNO2/IrH2PhNO2IMesPPh3_CHTS IrH2PhNO2IMesPPh3_CHTS	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RM06L	6-311G(D,P) SDD GENECP	-2503.01375263; Eh
	23-Jun-2025	/DCM/PhNO2/IrH2PhNO22IMesPPh3 IrH2PhNO22IMesPPh3	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	6-311G(D,P) SDD GENECP	-2939.89782388; Eh
	23-Jun-2025	/DCM/PhNO2/IrH2PhNO2IMesPPh3 IrH2PhNO2IMesPPh3	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	6-311G(D,P) SDD GENECP	-2503.04379823; Eh
	23-Jun-2025	/DCM/PhNO2/IrH2PhNO2IMesPPh3_rotTS IrH2PhNO2IMesPPh3_rotTS_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-2503.5337839; Eh
	23-Jun-2025	/DCM/PhNO2/IrH2DCMPhNO2IMesPPh3 IrH2DCMPhNO2IMesPPh3_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-3463.3174049; Eh
	23-Jun-2025	/DCM/PhNO2/IrH2PhNO22IMesPPh3 IrH2PhNO22IMesPPh3_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-2940.464924; Eh
	23-Jun-2025	/DCM/PhNO2/IrH2PhNO2IMesPPh3 IrH2PhNO2IMesPPh3_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-2503.5410185; Eh
	24-Jun-2025	/bis_PH2 bis_PH2_D2h	Pye, Cory	Gaussian; 03; AM64L-G03RevD.02	Geometry optimization Minimum	RHF; RB3LYP	STO-3G 3-21G 6-31G(D) 6-31+G(D)	-684.967114454; Eh
	24-Jun-2025	/PMe2_doublet PMe2_C2v	Pye, Cory	Gaussian; 03; AM64L-G03RevD.02	Geometry optimization Minimum	UHF; UB3LYP	STO-3G 3-21G 6-31G(D) 6-31+G(D)	-421.151294564; Eh
	24-Jun-2025	/bis_PH2 bis_PH2_D2d	Pye, Cory	Gaussian; 03; AM64L-G03RevD.02	Geometry optimization Minimum	RHF; RB3LYP	STO-3G 3-21G 6-31G(D) 6-31+G(D)	-685.018826559; Eh

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