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Collection hits:

Collection Name
rosalexin_free_energy_profile

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Apr-2026	/optimization_minima I1_freq	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-780.73981931073297; Eh
	8-Apr-2026	/optimization_TS tsopt_I4_I4na	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-780.76664372839900; Eh
	8-Apr-2026	/optimization_TS tsopt_I2na_to_I3	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-780.77075270785917; Eh
	8-Apr-2026	/optimization_TS tsopt_I2_to_I2na	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-780.77084746895923; Eh
	8-Apr-2026	/optimization_minima I3_freq	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-780.77726239256958; Eh
	8-Apr-2026	/optimization_minima I4_freq	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-780.78042129034134; Eh
	9-Apr-2026	/optimization_TS tsopt_I2na_to_I3	Narayanan S J, Jishnu; Major, Dan Thomas	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-780.77075270785917; Eh
	9-Apr-2026	/optimization_minima I4na_freq	Narayanan S J, Jishnu; Major, Dan Thomas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-780.77655325465958; Eh
	9-Apr-2026	/optimization_TS tsopt_I3_to_I4	Narayanan S J, Jishnu; Major, Dan Thomas	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-780.77276457169626; Eh

Results 395031-395040 of 397032 (Search time: 0.257 seconds).