Molecular shuttle, B3LYP+GD3+BJ/def2-svp intermediate G = -8175.52355

DOI: 10.14469/hpc/15151 Metadata

Created: 2025-04-30 17:42

Last modified: 2025-05-03 07:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
str2263_sanz-TS-2-2-2-16-10-2-2-2-9.gjf 23KB chemical/x-gaussian-input Gaussian input file
str2263_sanz-TS-2-2-2-16-10-2-2-2-9.log 15MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 592MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 55KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/2C54H62N8.C24H12.4C8H12.2C4H4N2.4Ir/c2*1-11-15-19-59-31-60(20-16-12-2)44-28-40-39(27-43(44)59)55-49-35-23-33(53(5,6)7)25-37-47(35)48-36(50(49)56-40)24-34(54(8,9)10)26-38(48)52-51(37)57-41-29-45-46(30-42(41)58-52)62(22-18-14-4)32-61(45)21-17-13-3;1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;4*1-2-4-6-8-7-5-3-1;2*1-2-6-4-3-5-1;;;;/h2*23-30H,11-22H2,1-10H3;1-12H;4*1-2,7-8H,3-6H2;2*1-4H;;;;/q;;;;;;;2*-2;4*+1/b;;;4*2-1-;;;;;;
inchi InChI=1S/2C54H62N8.C24H12.4C8H12.2C4H4N2.4Ir/c2*1-11-15-19-59-31-60(20-16-12-2)44-28-40-39(27-43(44)59)55-49-35-23-33(53(5,6)7)25-37-47(35)48-36(50(49)56-40)24-34(54(8,9)10)26-38(48)52-51(37)57-41-29-45-46(30-42(41)58-52)62(22-18-14-4)32-61(45)21-17-13-3;1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;4*1-2-4-6-8-7-5-3-1;2*1-2-6-4-3-5-1;;;;/h2*23-30H,11-22H2,1-10H3;1-12H;4*1-2,7-8H,3-6H2;2*1-4H;;;;/q;;;;;;;2*-2;4*+1
inchi InChI=1S/2C54H62N8.C24H12.4C8H12.2C4H4N2.4Ir/c2*1-11-15-19-59-31-60(20-16-12-2)44-28-40-39(27-43(44)59)55-49-35-23-33(53(5,6)7)25-37-47(35)48-36(50(49)56-40)24-34(54(8,9)10)26-38(48)52-51(37)57-41-29-45-46(30-42(41)58-52)62(22-18-14-4)32-61(45)21-17-13-3;1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;4*1-2-4-6-8-7-5-3-1;2*1-2-6-4-3-5-1;;;;/h2*23-30H,11-22H2,1-10H3;1-12H;4*1-2,7-8H,3-6H2;2*1-4H;;;;/q;;;;;;;2*-2;4*+1/b;;;4*2-1-;;;;;;
inchikey RSSVGUOQKZMJPU-GZWSPPJTSA-N
inchikey RSSVGUOQKZMJPU-UHFFFAOYSA-N
inchikey RSSVGUOQKZMJPU-GZWSPPJTSA-N

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