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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Mar-2023	TS3C4(Q)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UPBE1PBE	DEF2SVPP	-6125.03094527; Eh
2-Mar-2023	TS1C3(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-1894.66862196; Eh
2-Mar-2023	IM1C4(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-1665.95498777; Eh
2-Mar-2023	Cu2(OAc)2(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-3736.41500506; Eh
2-Mar-2023	/substituent_effect TS3C4_CF3(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UPBE1PBE	DEF2SVPP	-6461.54629083; Eh
2-Mar-2023	/substituent_effect TS3C4_OMe(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UPBE1PBE	DEF2SVPP	-6239.367556; Eh
2-Mar-2023	/substituent_effect cyclopropanol_CF3	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-759.855712162; Eh
2-Mar-2023	IM2C3(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-5896.41967354; Eh
2-Mar-2023	TS1C3(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-1894.65027231; Eh
2-Mar-2023	Cu2(OAc)2(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-3736.29419960; Eh

Results 21-30 of 46 (Search time: 0.001 seconds).