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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Mar-2024	/main/substituted_derivatives Azapentalene_25	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-6460.49295031; Eh
	5-Mar-2024	/main/substituted_derivatives Azapentalene_14	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-8313.18497577; Eh
	18-Apr-2024	tCo-Cl+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	CC-PVDZ AUG-CC-PVDZ	-2430.0297434; Eh
	18-Apr-2024	tCo-Cl+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP; TD-FC	CC-PVDZ AUG-CC-PVDZ	-1810.8078071; Eh
	18-Apr-2024	tCo-H_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP; TD-FC	CC-PVDZ AUG-CC-PVDZ	-739.4661767; Eh
	18-Apr-2024	tCo-CN_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP; TD-FC	CC-PVDZ AUG-CC-PVDZ	-831.7389167; Eh
	18-Apr-2024	uracil+4H2O_tdb3_ccpVDZ_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	CC-PVDZ	-720.6545616; Eh
	18-Apr-2024	uracil+4H2O_tdb3_tzvp_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	TZVP	-720.919834; Eh
	18-Apr-2024	uracil+4H2O_tdb3_pc1_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	GEN	-720.5123832; Eh
	13-Dec-2023	B12I11-C2H7N_+248	Kawa, Sebastian	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	DEF2TZVPP	-3710.17325638; Eh

Results 15501-15510 of 15537 (Search time: 0.016 seconds).