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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-May-2024	/calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/03_NO2 _SP_T_	Santiago Piera, Raul	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	6-311G(D)	-5578.5891254; Eh
	31-Mar-2024	(Toluene)K(NTMS2)2ZnCH2Ph-1e	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-4662.16384758; Eh
	31-Mar-2024	(Toluene)K(NTMS2)2ZnCH2Ph	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-4662.38245724; Eh
	22-Sep-2023	Phorate_CONF788_water	Pulgar Rubio, Antonio	Orca; 5.0.3; RELEASE	Single point	-	def2-TZVPP	-1963.55459887; Eh
	2-May-2024	/calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/03_NO2 _SP_T_	Santiago Piera, Raul	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	6-311G(D)	-1902.9367406; Eh
	31-Mar-2024	(Toluene)K(NTMS2)2ZnCH2Ph-2e	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-4661.75036459; Eh
	2-May-2024	/calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/01_NH2 _GO_T_	Santiago Piera, Raul	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UPBE1PBE	6-311G(D)	-1604.89419219; Eh
	2-May-2024	/calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/01_NH2 _SP_S_	Santiago Piera, Raul	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	6-311G(D)	-1604.8883678; Eh
	6-Sep-2023	/NNP_application/reduction_10samplings/dot034/random5 17	Lian, Zan	LAMMPS; 29 Sep 2021 - Update 3	Molecular Dynamics	-	-	-
	6-Sep-2023	/NNP_application/reduction_10samplings/dot034/random5 18	Lian, Zan	LAMMPS; 29 Sep 2021 - Update 3	Molecular Dynamics	-	-	-

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