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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Dec-2023	B12I11_C2H6S_+388	Kawa, Sebastian	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	DEF2TZVPP	-4052.95467848; Eh
	13-Dec-2023	B12I11_CH2	Kawa, Sebastian	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	DEF2TZVPP	-3614.26950728; Eh
	6-Nov-2023	Zr6cluster_oh_h	Penas, Francesc	Gaussian; 16; AS64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2397.65321047; Eh
	5-Mar-2024	/main/substituted_derivatives Azapentalene_24	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-823.683058594; Eh
	21-Mar-2024	/Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad	Kawa, Sebastian	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	DEF2TZVPP	-
	16-Apr-2024	Ni_bpy_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2TZVPP;SF_	Kawa, Sebastian	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	DEF2TZVPP	-2994.89837560; Eh
	18-Apr-2024	carbostyril+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP; TD-FC	CC-PVDZ AUG-CC-PVDZ	-1030.7828543; Eh
	18-Apr-2024	cytosine+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP; TD-FC	CC-PVDZ AUG-CC-PVDZ	-1006.7702095; Eh
	18-Apr-2024	guanine+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP; TD-FC	CC-PVDZ AUG-CC-PVDZ	-1001.5013456; Eh
	18-Apr-2024	adenine+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP; TD-FC	CC-PVDZ AUG-CC-PVDZ	-926.2349445; Eh

Results 19221-19230 of 19263 (Search time: 0.016 seconds).