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Showing results 41 to 60 of 754 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Aug-2022	/COOEt/singlet minorproduct_COOEt_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-1218.61658440; Eh
22-Aug-2022	/COOEt/singlet product_COOEt_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-781.301493335; Eh
22-Aug-2022	/COOEt/singlet TS5_COOEt_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UPBE1PBE	DEF2SVP	-2989.13735151; Eh
22-Aug-2022	/COOEt/singlet TS6_COOEt_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UPBE1PBE	DEF2SVP	-2989.18643322; Eh
22-Aug-2022	/COOEt/singlet TS7_COOEt_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UPBE1PBE	DEF2SVP	-2989.13645060; Eh
22-Aug-2022	/COOEt/triplet IM10_COOEt_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2989.25507653; Eh
22-Aug-2022	/COOEt/triplet IM7_COOEt_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2989.15624444; Eh
22-Aug-2022	/COOEt/triplet IM8_COOEt_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2989.19804372; Eh
22-Aug-2022	/COOEt/triplet IM9_COOEt_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2551.91474297; Eh
22-Aug-2022	/COOEt/triplet TS5_COOEt_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UPBE1PBE	DEF2SVP	-2989.13915542; Eh
22-Aug-2022	/COOEt/triplet TS6_COOEt_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UPBE1PBE	DEF2SVP	-2989.18176139; Eh
22-Aug-2022	/COOEt/triplet TS7_COOEt_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UPBE1PBE	DEF2SVP	-2989.13547367; Eh
2-Mar-2023	Cu2(OAc)2(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-3736.41500506; Eh
2-Mar-2023	Cu2(OAc)2(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-3736.29419960; Eh
2-Mar-2023	Cu2(OAc)4(MeOH)(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-4423.61759319; Eh
9-Aug-2022	Cy1	Sanjosé-Orduna, Jesus	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31+G(D,P)	-235.832303729; Eh
9-Aug-2022	Cy2	Sanjosé-Orduna, Jesus	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	6-31+G(D,P)	-235.163066381; Eh
2-Mar-2023	cyclopropanol	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-423.372792869; Eh
20-Jul-2022	/Davies_Me Davies_Me_CA_TS1	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Minimum	RB3LYP	GENECP	-4355.95318301; Eh
20-Jul-2022	/Davies_Me Davies_Me_CA_VTS1	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Minimum	RB3LYP	GENECP	-4355.95318301; Eh

Showing results 41 to 60 of 754 < previous next >