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Showing results 1 to 14 of 14

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2025	kelly-0-2w-ox_1_2	Swart, Marcel	Orca; 6.0.0; RELEASE	Single point	-	-	-2421.02182032710971; Eh
	26-Feb-2025	kelly-0-2w_0_1	Swart, Marcel	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	-	-	-2421.15759052786416; Eh
	26-Feb-2025	kelly-1-2w-MgClO4-ox_1_2	Swart, Marcel	Orca; 6.0.0; RELEASE	Geometry optimization	-	-	-4984.96996034598124; Eh
	26-Feb-2025	kelly-1-2w-MgClO4_0_1	Swart, Marcel	Orca; 6.0.0; RELEASE	Geometry optimization	-	-	-4985.14791651199630; Eh
	26-Feb-2025	kelly-1-2w-NaClO4-ox_1_2	Swart, Marcel	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	-	-	-4186.56827466406503; Eh
	26-Feb-2025	kelly-1-2w-NaClO4_0_1	Swart, Marcel	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	-	-	-4185.87764265540318; Eh
	26-Feb-2025	kelly-1-2w-ox_1_2	Swart, Marcel	Orca; 6.0.0; RELEASE	Geometry optimization	-	-	-3263.63371751415434; Eh
	26-Feb-2025	kelly-1-2w_0_1	Swart, Marcel	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	-	-	-3263.81216388945177; Eh
	26-Feb-2025	kelly-2-2w-MgClO4-ox_1_2	Swart, Marcel	Orca; 6.0.0; RELEASE	Geometry optimization	-	-	-7588.21007710005142; Eh
	26-Feb-2025	kelly-2-2w-MgClO4_0_1	Swart, Marcel	Orca; 6.0.0; RELEASE	Geometry optimization	-	-	-7586.89206078666757; Eh
	26-Feb-2025	kelly-2-2w-NaClO4-ox_1_2	Swart, Marcel	Orca; 6.0.0; RELEASE	Geometry optimization	-	-	-5990.13953331383527; Eh
	26-Feb-2025	kelly-2-2w-NaClO4_0_1	Swart, Marcel	Orca; 6.0.0; RELEASE	Geometry optimization	-	-	-5990.31435858962868; Eh
	26-Feb-2025	kelly-2-2w-ox_1_2	Swart, Marcel	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	-	-	-4145.57580564894306; Eh
	26-Feb-2025	kelly-2-2w_0_1	Swart, Marcel	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	-	-	-4145.74767854348102; Eh

Showing results 1 to 14 of 14