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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Oct-2024	/Water-assisted_tautomerism 1TS2	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	-	-	-2391.25735690; Eh
10-Oct-2024	/Water-assisted_tautomerism 1I3	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point Minimum	-	-	-2391.27782607; Eh
10-Oct-2024	/Water-assisted_tautomerism 1I4	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point Minimum	-	-	-2391.29695260; Eh
10-Oct-2024	/Water-assisted_tautomerism 1I2	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point Minimum	-	-	-2391.27838456; Eh
10-Oct-2024	/Water-assisted_tautomerism 1TS1	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	-	-	-2391.23237050; Eh
10-Oct-2024	/Water-assisted_tautomerism 1I1	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point Minimum	-	-	-2391.26978283; Eh
10-Oct-2024	/Principal_dataset/3n 3n-f-anion_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1660.73692703; Eh
10-Oct-2024	/Principal_dataset/3n 3n-f-cation_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1663.52728949; Eh
10-Oct-2024	/Principal_dataset/3n 3n-f-cation_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1663.53493175; Eh
10-Oct-2024	/Principal_dataset/3n 3n-f_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1662.69166157; Eh

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