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Showing results 1792 to 1811 of 4070 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Oct-2022	hf	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-100.0330794; Eh
13-Feb-2023	hf	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-100.0330794; Eh
25-Oct-2023	/HFIPP A1	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-6117.70693980; Eh
25-Oct-2023	/HFIPP A2	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-6004.39510014; Eh
25-Oct-2023	/HFIPP A3	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-6082.94476101; Eh
25-Oct-2023	/HFIPP A4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-6082.94434623; Eh
25-Oct-2023	/HFIPP HFIPP	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-2708.32362056; Eh
25-Oct-2023	/HFIPP TSA3A4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM06	CC-PVDZ	-6082.92575633; Eh
6-Apr-2023	/hia bEt3	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-262.60174277; Eh
6-Apr-2023	/hia frq_bEt3	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVP	-262.60831235; Eh
6-Apr-2023	/hia frq_Hbbr3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-7749.01748489; Eh
6-Apr-2023	/hia frq_Hbc2f5_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-1752.70681872; Eh
6-Apr-2023	/hia frq_Hbc6f5_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-2210.00857526; Eh
6-Apr-2023	/hia frq_Hbch33_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-145.34556887; Eh
6-Apr-2023	/hia frq_Hbcl3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-1406.50983159; Eh
6-Apr-2023	/hia frq_HbEt3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-263.30000440; Eh
6-Apr-2023	/hia frq_Hbf3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-325.43676095; Eh
6-Apr-2023	/hia frq_Hbh3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-27.35663936; Eh
6-Apr-2023	/hia frq_Hbi3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-919.25426153; Eh
6-Apr-2023	/hia frq_Hbnc6f53_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4558.67746448; Eh

Showing results 1792 to 1811 of 4070 < previous next >