ORCA Input files
DOI: 10.14469/hpc/15567 Metadata
Created: 2025-10-26 13:25
Last modified: 2025-10-26 14:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
ORCA 6.1 Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| SASVAS-r2scan-3c.inp | 3KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| SASVAS-B3LYP+D4.inp | 3KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| OWUKID-r2scan-3c.inp | 3KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| OWUKID-B3LYP+D4.inp | 3KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| OLWVEH-B3LYP+D4.inp | 3KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| OLEVIL-r2scan-3c.inp | 4KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| OLEVIL-B3LYP+D4.inp | 4KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| OLEVEH-r2scan-3c.inp | 3KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| MOPXOG-r2scan-3c.inp | 3KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| MOPXOG-B3LYP+D4.inp | 3KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| JATMUN-r2scan-3c.inp | 2KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| JATMUN-B3LYP+D4.inp | 2KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| FOLREF-r2scan-3c.inp | 3KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| FOLREF-B3LYP+D4.inp | 3KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| BOTFOJ-r2scan-3c.inp | 3KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| BOTFOJ-B3LYP+D4.inp | 3KB | chemical/x-gamess-input | ORCA 6.1 Input fles |
| SASVAS-r2scan-3c.xyz | 4KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| SASVAS-r2scan-3c_trj.xyz | 43KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| SASVAS-B3LYP+D4.xyz | 4KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| SASVAS-B3LYP+D4_trj.xyz | 51KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| OWUKID-r2scan-3c.xyz | 4KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| OWUKID-r2scan-3c_trj.xyz | 62KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| OWUKID-B3LYP+D4.xyz | 4KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| OWUKID-B3LYP+D4_trj.xyz | 62KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| OLEVIL-r2scan-3c.xyz | 4KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| OLEVIL-r2scan-3c_trj.xyz | 57KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| OLEVIL-B3LYP+D4.xyz | 4KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| OLEVIL-B3LYP+D4_trj.xyz | 34KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| OLEVEH-r2scan-3c.xyz | 4KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| OLEVEH-r2scan-3c_trj.xyz | 44KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| OLEVEH-B3LYP+D4.xyz | 4KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| OLEVEH-B3LYP+D4_trj.xyz | 46KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| MOPXOG-r2scan-3c.xyz | 4KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| MOPXOG-B3LYP+D4.xyz | 4KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| JATMUN-r2scan-3c.xyz | 2KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| JATMUN-r2scan-3c_trj.xyz | 36KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| JATMUN-B3LYP+D4.xyz | 2KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| JATMUN-B3LYP+D4_trj.xyz | 34KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| FOLREF-r2scan-3c.xyz | 4KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| FOLREF-r2scan-3c_trj.xyz | 54KB | chemical/x-xyz | ORCA 6.1 output coordinate files |
| SASVAS-r2scan-3c.out | 1MB | application/octet-stream | ORCAS 6.1 output files |
| SASVAS-B3LYP+D4.out | 3MB | application/octet-stream | ORCAS 6.1 output files |
| OWUKID-r2scan-3c.out | 2MB | application/octet-stream | ORCAS 6.1 output files |
| OWUKID-B3LYP+D4.out | 4MB | application/octet-stream | ORCAS 6.1 output files |
| OLEVIL-r2scan-3c.out | 2MB | application/octet-stream | ORCAS 6.1 output files |
| OLEVIL-B3LYP+D4.out | 1MB | application/octet-stream | ORCAS 6.1 output files |
| OLEVEH-r2scan-3c.out | 1MB | application/octet-stream | ORCAS 6.1 output files |
| OLEVEH-B3LYP+D4.out | 1MB | application/octet-stream | ORCAS 6.1 output files |
| MOPXOG-r2scan-3c.out | 1MB | application/octet-stream | ORCAS 6.1 output files |
| MOPXOG-B3LYP+D4.out | 1MB | application/octet-stream | ORCAS 6.1 output files |
| JATMUN-r2scan-3c.out | 1MB | application/octet-stream | ORCAS 6.1 output files |
| JATMUN-B3LYP+D4.out | 1MB | application/octet-stream | ORCAS 6.1 output files |
| FOLREF-r2scan-3c.out | 1MB | application/octet-stream | ORCAS 6.1 output files |
| FOLREF-B3LYP+D4.out | 1MB | application/octet-stream | ORCAS 6.1 output files |
| BOTFOJ-r2scan-3c.out | 1MB | application/octet-stream | ORCAS 6.1 output files |
| BOTFOJ-B3LYP+D4.out | 4MB | application/octet-stream | ORCAS 6.1 output files |
| SASVAS-r2scan-3c_fake.out | 341KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| SASVAS-B3LYP+D4_fake.out | 444KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| OWUKID-r2scan-3c_fake.out | 359KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| OWUKID-B3LYP+D4_fake.out | 469KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| OLEVIL-r2scan-3c_fake.out | 404KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| OLEVIL-B3LYP+D4_fake.out | 363KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| OLEVEH-r2scan-3c_fake.out | 326KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| OLEVEH-B3LYP+D4_fake.out | 330KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| MOPXOG-r2scan-3c_fake.out | 371KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| MOPXOG-B3LYP+D4_fake.out | 351KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| JATMUN-r2scan-3c_fake.out | 200KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| JATMUN-B3LYP+D4_fake.out | 66KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| FOLREF-r2scan-3c_fake.out | 371KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| FOLREF-B3LYP+D4_fake.out | 366KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| BOTFOJ-r2scan-3c_fake.out | 347KB | application/octet-stream | Gaussian log files generated from ORCA output files |
| BOTFOJ-B3LYP+D4_fake.out | 453KB | application/octet-stream | Gaussian log files generated from ORCA output files |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15566 | Short B-H...H-O Interactions in crystal structures - a short DFT Exploration using B3LYP+D4 and r2scan-3c |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C23H30BNO2P/c1-18(23(27)19-11-5-3-6-12-19)25(2)28(24,21-14-7-4-8-15-21)22-16-10-9-13-20(22)17-26/h3-16,18,23,26-28H,17H2,1-2,24H3/t18-,23-/m0/s1 |
| inchi | InChI=1S/C7H18B12NO/c21-7(6-4-2-1-3-5-6)20-19-14-10-8-12-16-13(18(12)19)9-11-15(19)17(14)16/h1-5,8-18,20-21H |
| inchi | InChI=1S/C7H18B12NO/c21-7(6-4-2-1-3-5-6)20-19-12-9-13(19)16-17-14-10(12)8-11(14)15(17)18(16)19/h1-5,8-18,20-21H |
| inchi | InChI=1S/C7H18B12NO/c21-7(6-4-2-1-3-5-6)20-19-14-10-8-12-16-13(18(12)19)9-11-15(19)17(14)16/h1-5,8-18,20-21H |
| inchi | InChI=1S/C7H18B12NO/c21-7(6-4-2-1-3-5-6)20-19-12-9-13(19)16-17-14-10(12)8-11(14)15(17)18(16)19/h1-5,8-18,20-21H |
| inchi | InChI=1S/C23H30BNO2P/c1-18(23(27)19-11-5-3-6-12-19)25(2)28(24,21-14-7-4-8-15-21)22-16-10-9-13-20(22)17-26/h3-16,18,23,26-28H,17H2,1-2,24H3/t18-,23-/m1/s1 |
| inchi | InChI=1S/C18H35BO2P/c1-17(2,3)22(19,18(4,5)6)16(15(20)13-21-7)14-11-9-8-10-12-14/h8-12,15-16,20,22H,13H2,1-7,19H3/t15-,16+/m0/s1 |
| inchi | InChI=1S/2C6H6BN6O4.2Li.2H2O/c2*14-12(15)5-1-3-10(8-5)7-11-4-2-6(9-11)13(16)17;;;;/h2*1-4H,7H2;;;2*1H2 |
| inchi | InChI=1S/C26H30BNO2P/c1-19(25(29)21-12-5-3-6-13-21)28(2)31(27,22-14-7-4-8-15-22)24-18-17-20-11-9-10-16-23(20)26(24)30/h3-19,25,29-31H,1-2,27H3/t19-,25-/m1/s1 |
| inchi | InChI=1S/2C6H6BN6O4.2Li.2H2O/c2*14-12(15)5-1-3-10(8-5)7-11-4-2-6(9-11)13(16)17;;;;/h2*1-4H,7H2;;;2*1H2 |
| inchi | InChI=1S/C26H30BNO2P/c1-19(25(29)21-12-5-3-6-13-21)28(2)31(27,22-14-7-4-8-15-22)24-18-17-20-11-9-10-16-23(20)26(24)30/h3-19,25,29-31H,1-2,27H3/t19-,25-/m1/s1 |
| inchi | InChI=1S/2C6H6BN6O4.2Li.2H2O/c2*14-12(15)5-1-3-10(8-5)7-11-4-2-6(9-11)13(16)17;;;;/h2*1-4H,7H2;;;2*1H2 |
| inchi | InChI=1S/C22H28BNO2P/c1-17(22(26)18-11-5-3-6-12-18)24(2)27(23,19-13-7-4-8-14-19)21-16-10-9-15-20(21)25/h3-17,22,25-27H,1-2,23H3/t17-,22-/m1/s1 |
| inchi | InChI=1S/C26H30BNO2P/c1-19(25(29)21-12-5-3-6-13-21)28(2)31(27,22-14-7-4-8-15-22)24-18-17-20-11-9-10-16-23(20)26(24)30/h3-19,25,29-31H,1-2,27H3/t19-,25-/m1/s1 |
| inchi | InChI=1S/C22H28BNO2P/c1-17(22(26)18-11-5-3-6-12-18)24(2)27(23,19-13-7-4-8-14-19)21-16-10-9-15-20(21)25/h3-17,22,25-27H,1-2,23H3/t17-,22-/m1/s1 |
| inchi | InChI=1S/C26H30BNO2P/c1-19(25(29)21-12-5-3-6-13-21)28(2)31(27,22-14-7-4-8-15-22)24-18-17-20-11-9-10-16-23(20)26(24)30/h3-19,25,29-31H,1-2,27H3/t19-,25-/m1/s1 |
| inchi | InChI=1S/C23H30BNO2P/c1-18(23(27)19-11-5-3-6-12-19)25(2)28(24,21-14-7-4-8-15-21)22-16-10-9-13-20(22)17-26/h3-16,18,23,26-28H,17H2,1-2,24H3/t18-,23-/m0/s1 |
| inchi | InChI=1S/C26H30BNO2P/c1-19(25(29)21-12-5-3-6-13-21)28(2)31(27,22-14-7-4-8-15-22)24-18-17-20-11-9-10-16-23(20)26(24)30/h3-19,25,29-31H,1-2,27H3/t19-,25-/m1/s1 |
| inchi | InChI=1S/C23H30BNO2P/c1-18(23(27)19-11-5-3-6-12-19)25(2)28(24,21-14-7-4-8-15-21)22-16-10-9-13-20(22)17-26/h3-16,18,23,26-28H,17H2,1-2,24H3/t18-,23-/m0/s1 |
| inchi | InChI=1S/C26H30BNO2P/c1-19(25(29)21-12-5-3-6-13-21)28(2)31(27,22-14-7-4-8-15-22)24-18-17-20-11-9-10-16-23(20)26(24)30/h3-19,25,29-31H,1-2,27H3/t19-,25-/m1/s1 |
| inchi | InChI=1S/C7H18B12NO/c21-7(6-4-2-1-3-5-6)20-19-12-9-13(19)16-17-14-10(12)8-11(14)15(17)18(16)19/h1-5,8-18,20-21H |
| inchi | InChI=1S/C22H28BNO2P/c1-17(22(26)18-11-5-3-6-12-18)24(2)27(23,19-13-7-4-8-14-19)21-16-10-9-15-20(21)25/h3-17,22,25-27H,1-2,23H3/t17-,22-/m1/s1 |
| inchi | InChI=1S/C7H18B12NO/c21-7(6-4-2-1-3-5-6)20-19-12-9-13(19)16-17-14-10(12)8-11(14)15(17)18(16)19/h1-5,8-18,20-21H |
| inchi | InChI=1S/C22H28BNO2P/c1-17(22(26)18-11-5-3-6-12-18)24(2)27(23,19-13-7-4-8-14-19)21-16-10-9-15-20(21)25/h3-17,22,25-27H,1-2,23H3/t17-,22-/m1/s1 |
| inchi | InChI=1S/C23H30BNO2P/c1-18(23(27)19-11-5-3-6-12-19)25(2)28(24,21-14-7-4-8-15-21)22-16-10-9-13-20(22)17-26/h3-16,18,23,26-28H,17H2,1-2,24H3/t18-,23-/m1/s1 |
| inchi | InChI=1S/C22H28BNO2P/c1-17(22(26)18-11-5-3-6-12-18)24(2)27(23,19-13-7-4-8-14-19)21-16-10-9-15-20(21)25/h3-17,22,25-27H,1-2,23H3/t17-,22-/m1/s1 |
| inchi | InChI=1S/C23H30BNO2P/c1-18(23(27)19-11-5-3-6-12-19)25(2)28(24,21-14-7-4-8-15-21)22-16-10-9-13-20(22)17-26/h3-16,18,23,26-28H,17H2,1-2,24H3/t18-,23-/m1/s1 |
| inchi | InChI=1S/C22H28BNO2P/c1-17(22(26)18-11-5-3-6-12-18)24(2)27(23,19-13-7-4-8-14-19)21-16-10-9-15-20(21)25/h3-17,22,25-27H,1-2,23H3/t17-,22-/m1/s1 |
| inchi | InChI=1S/C26H29BOP.Fe/c1-20(21-11-8-9-12-21)19-25(28)24-17-10-18-26(24)29(27,22-13-4-2-5-14-22)23-15-6-3-7-16-23;/h2-18,20,25,28-29H,19H2,1,27H3;/t20-,25-;/m1./s1 |
| inchi | InChI=1S/C23H30BNO2P/c1-18(23(27)19-11-5-3-6-12-19)25(2)28(24,21-14-7-4-8-15-21)22-16-10-9-13-20(22)17-26/h3-16,18,23,26-28H,17H2,1-2,24H3/t18-,23-/m0/s1 |
| inchi | InChI=1S/C26H29BOP.Fe/c1-20(21-11-8-9-12-21)19-25(28)24-17-10-18-26(24)29(27,22-13-4-2-5-14-22)23-15-6-3-7-16-23;/h2-18,20,25,28-29H,19H2,1,27H3;/t20-,25-;/m1./s1 |
| inchi | InChI=1S/C18H35BO2P/c1-17(2,3)22(19,18(4,5)6)16(15(20)13-21-7)14-11-9-8-10-12-14/h8-12,15-16,20,22H,13H2,1-7,19H3/t15-,16+/m0/s1 |
| inchikey | OADUWWQQGTZNQE-RGFBGPCLSA-N |
| inchikey | FYNKFPHGLVQWMK-WZONZLPQSA-N |
| inchikey | AVUBSCZGODJKQG-VGOFRKELSA-N |
| inchikey | PKYXQAGJAYXCRD-UHFFFAOYSA-N |
| inchikey | AVUBSCZGODJKQG-VGOFRKELSA-N |
| inchikey | XEIHHZLOPWQBNR-JKSUJKDBSA-N |
| inchikey | PVYDBETVXFKQKC-UHFFFAOYSA-N |
| inchikey | QEFBZSWNGYEOGO-UHFFFAOYSA-N |
| inchikey | AVUBSCZGODJKQG-VGOFRKELSA-N |
| inchikey | QEFBZSWNGYEOGO-UHFFFAOYSA-N |
| inchikey | PVYDBETVXFKQKC-UHFFFAOYSA-N |
| inchikey | QEFBZSWNGYEOGO-UHFFFAOYSA-N |
| inchikey | AVUBSCZGODJKQG-VGOFRKELSA-N |
| inchikey | QEFBZSWNGYEOGO-UHFFFAOYSA-N |
| inchikey | FYNKFPHGLVQWMK-WZONZLPQSA-N |
| inchikey | XVMMLCSPZSLBLK-KBMIEXCESA-N |
| inchikey | FYNKFPHGLVQWMK-MBSDFSHPSA-N |
| inchikey | XVMMLCSPZSLBLK-KBMIEXCESA-N |
| inchikey | PKYXQAGJAYXCRD-UHFFFAOYSA-N |
| inchikey | XVMMLCSPZSLBLK-KBMIEXCESA-N |
| inchikey | FYNKFPHGLVQWMK-MBSDFSHPSA-N |
| inchikey | XVMMLCSPZSLBLK-KBMIEXCESA-N |
| inchikey | XEIHHZLOPWQBNR-JKSUJKDBSA-N |
| inchikey | QEFBZSWNGYEOGO-UHFFFAOYSA-N |
| inchikey | XVMMLCSPZSLBLK-KBMIEXCESA-N |
| inchikey | AVUBSCZGODJKQG-VGOFRKELSA-N |
| inchikey | FYNKFPHGLVQWMK-MBSDFSHPSA-N |
| inchikey | PVYDBETVXFKQKC-UHFFFAOYSA-N |
| inchikey | FYNKFPHGLVQWMK-WZONZLPQSA-N |
| inchikey | OADUWWQQGTZNQE-RGFBGPCLSA-N |