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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2024	/PBE0/optimizations heptazine_optT1	Pires-Valverde, Danillo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE; TDA-FC	DEF2TZVP	-613.238726095; Eh
	19-Mar-2024	/RMS-CASPT2/optimizations cyclazine_optS0S1	Pires-Valverde, Danillo	Molcas; 23.02	Single point Incomplete	CASSCF; CASPT2	DEF2-TZVP	-
	19-Mar-2024	/RMS-CASPT2/optimizations pentazine_optS1T1	Pires-Valverde, Danillo	Molcas; 23.02	Geometry optimization	CASSCF; CASPT2	DEF2-TZVP	-
	19-Mar-2024	/RMS-CASPT2/optimizations cyclazine_optS1T1	Pires-Valverde, Danillo	Molcas; 23.02	Single point	CASSCF; CASPT2	DEF2-TZVP	-
	19-Mar-2024	/RMS-CASPT2/optimizations cyclazine_optS0	Pires-Valverde, Danillo	Molcas; 23.02	Geometry optimization	CASSCF; CASPT2	DEF2-TZVP	-
	19-Mar-2024	/RMS-CASPT2/optimizations pentazine_optS2	Pires-Valverde, Danillo	Molcas; 23.02	Geometry optimization	CASSCF; CASPT2	DEF2-TZVP	-
	20-Mar-2024	/SCS-ADC2/scan_parameters/css cyclazine-css_0_55	Pires-Valverde, Danillo	TURBOMOLE; 7.5.0	Single point	ADC(2)	def2-TZVP	-
	20-Mar-2024	/SCS-ADC2/scan_parameters/css cyclazine-css_0_45	Pires-Valverde, Danillo	TURBOMOLE; 7.5.0	Single point	ADC(2)	def2-TZVP	-
	19-Mar-2024	/PBE0/vibrational_analysis Heptazine-negative	Pires-Valverde, Danillo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE; TDA-FC	DEF2TZVP	-613.228916685; Eh
	19-Mar-2024	/PBE0/vibrational_analysis Cyclazine-negative	Pires-Valverde, Danillo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE; TDA-FC	DEF2TZVP	-516.990594490; Eh

Results 21-30 of 92 (Search time: 0.003 seconds).