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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Apr-2020	2	Garcia Melchor, Max	Gaussian; 09; AM64L-G09RevA.02	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN	-1915.55268078; Eh
9-Nov-2022	acetic_acid	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-228.651093739; Eh
28-Apr-2020	BH_act-product	Garcia Melchor, Max	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN	-1915.47989404; Eh
28-Apr-2020	Co-cat-py	Garcia Melchor, Max	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN	-2080.52560483; Eh
9-Nov-2022	CoCpOAc_S	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-1999.71577334; Eh
9-Nov-2022	CoCpOAc_T	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-1999.73115515; Eh
22-Aug-2022	/COOEt/singlet IM10_COOEt_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2989.25118067; Eh
22-Aug-2022	/COOEt/singlet IM7_COOEt_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2989.15253706; Eh
22-Aug-2022	/COOEt/singlet IM8_COOEt_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2989.19472984; Eh
22-Aug-2022	/COOEt/singlet IM9_COOEt_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2551.90746046; Eh
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

Showing results 1 to 20 of 123 next >