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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2022	/enamine/toluene 1c_toluene	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM062X	6-31G(D)	-1885.64141033; Eh
9-Nov-2022	/enamine/toluene INT1c_toluene	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM062X	6-31G(D)	-1885.62266701; Eh
9-Nov-2022	/enamine/toluene INT2c_toluene	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM062X	6-31G(D)	-1885.61653082; Eh
9-Nov-2022	IM2_prime_T	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-3360.95177504; 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	TS2_T	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UPBE1PBE	DEF2SVP	-3360.94186292; Eh
9-Nov-2022	IM2_T	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-3360.95711738; Eh
9-Nov-2022	TS1_prime_T	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-3360.95067765; Eh

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