DOI: 10.14469/hpc/7972 Metadata

Created: 2021-03-02 13:28

Last modified: 2021-05-25 12:47

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations at the Coupled-Cluster CCSD level at various basis set levels

Member of collection / collaboration

DOI	Description
10.14469/hpc/7616	Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

Members

DOI	Description
10.14469/hpc/7969	DCM, CCSD/Def2-TZVPPD, G = -958.661498
10.14469/hpc/7958	C2, CCSD/Def2-TZVPPD, G = -75.766815
10.14469/hpc/7919	C2, CCSD/Def2-SVPD, G = -75.649309
10.14469/hpc/7918	DCM, CCSD/Def2-SVPD, G = -958.192516
10.14469/hpc/7966	C2, Triplet, UCCSD/Def2-TZVPPD, G = -75.780810
10.14469/hpc/7973	DCM + CC, CCSD/Def2-SVPD/SCRF=DCM. G = -1033.825497
10.14469/hpc/8079	C2 (triplet) + Dichloromethane, TS
10.14469/hpc/8097	C2 (triplet) + DCM, CCSD/Def2-tzvppd TS, G = -1034.416960
10.14469/hpc/7971	DCM + CC (singlet), CCSD/Def2-TZVPPD TS Cs symmetry G = -1034.41125 ΔG = 10.7 kcal/mol

Associated DOIs

Current dataset ...	DOI	Description
References	10.1039/D1CP02056K	Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

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