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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2022	IM2_S	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-3360.94964856; Eh
9-Nov-2022	TS1_prime_S	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBE1PBE	DEF2SVP	-3360.93918104; Eh
9-Nov-2022	IM2_prime_S	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-3360.94469822; Eh
9-Nov-2022	TS2_S	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBE1PBE	DEF2SVP	-3360.92384666; Eh
9-Nov-2022	tBuCOOH	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-346.379730154; Eh
9-Nov-2022	TS3	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBE1PBE	DEF2SVP	-1666.16826046; Eh
9-Nov-2022	IM3	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	RPBE1PBE	DEF2SVP	-1361.21653932; Eh
9-Nov-2022	IM1_S	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2688.44835663; Eh
9-Nov-2022	h2o	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-76.2750969250; Eh
9-Nov-2022	acetic_acid	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-228.651093739; Eh

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