DOI: 10.14469/hpc/15153 Metadata

Created: 2025-04-30 17:45

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

Filename	Size	Type	Description
str2263_sanz-15-3-3.gjf	23KB	chemical/x-gaussian-input	Gaussian input file
str2263_sanz-15-3-3.log	13MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	638MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	55KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
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/C82H78N10.C54H62N8.4C8H12.C4H4N2.4Ir/c1-10-14-26-89-42-91(28-16-12-3)61-39-57-55(37-59(61)89)85-75-51-33-48(81(5,6)7)34-52-70(51)71-53(77(75)87-57)35-49(36-54(71)78-76(52)86-56-38-60-62(40-58(56)88-78)92(29-17-13-4)43-90(60)27-15-11-2)82(8,9)41-93-94-63-30-45-20-18-44-19-21-46-31-64-73-65(96-97-79-80(84-25-24-83-79)98(96)95(64)97)32-47-22-23-50(63)72-67(45)66(44)68(46)74(73)69(47)72;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;4*1-2-4-6-8-7-5-3-1;1-2-6-4-3-5-1;;;;/h18-25,30-40H,10-17,26-29,41H2,1-9H3;23-30H,11-22H2,1-10H3;4*1-2,7-8H,3-6H2;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	JRJWCEUZASDDFT-UHFFFAOYSA-N
inchikey	RSSVGUOQKZMJPU-GZWSPPJTSA-N

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