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Showing results 1 to 9 of 9

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Jan-2023	/ACN-M06-2X_6-311g(d,p) DHI-Me_S0_Min	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-311G(D,P)	-1325.20473245; Eh
	7-Jan-2023	/ACN-M06-2X_6-311g(d,p) IQ-Me_S0_Min	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-311G(D,P)	-1323.95248295; Eh
	7-Jan-2023	/ACN-M06-2X_6-311g(d,p) SQ-Me_D0_Min	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UM062X	6-311G(D,P)	-1324.57632863; Eh
	7-Jan-2023	/ACN-PBE_6-311g(d,p) IQ-Me_S0_Min	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	6-311G(D,P)	-1322.93415064; Eh
	7-Jan-2023	/ACN-PBE_6-311g(d,p) IQ-Me_S1_Min	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE; TD-FC	6-311G(D,P)	-1322.92531398; Eh
	7-Jan-2023	/ACN-PBE_6-311g(d,p) SQ-Me_(5-OH)	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UPBE1PBE	6-311G(D,P)	-1323.56238728; Eh
	7-Jan-2023	/ACN-PBE_6-311g(d,p) SQ-Me_(6-OH)	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UPBE1PBE	6-311G(D,P)	-1323.55800629; Eh
	7-Jan-2023	/vac-PBE_6-311g(d,p) IQ-Me_anion_D0_Min	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UPBE1PBE	6-311G(D,P)	-1322.97065748; Eh
	7-Jan-2023	/vac-PBE_6-311g(d,p) IQ-Me_S0_Min	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	6-311G(D,P)	-1322.89103709; Eh

Showing results 1 to 9 of 9