Uploads by Nik13
This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | Description | Versions |
|---|---|---|---|---|---|
| 13:07, 11 March 2016 | NIK13 TRANSITION STATES COPE BOATTS OPT+FREQ B3LYP631GD LOGMOS.LOG (file) |  |
1.5 MB | JSmol (log) 1,5-hexadiene BOAT | 1 |
| 12:57, 11 March 2016 | NIK13 TRANSITION STATES COPE CHAIRTS OPT+FREQ B3LYP631GD LOGMOS.LOG (file) | |
1.3 MB | JSmol (log) 1,5-hexadiene CHAIR | 1 |
| 12:30, 11 March 2016 | NIK13 TRANSITION STATES BII CH13DENE-MALANH OPT+FREQ TSBERNY FC SEMIAM1 NOEIGEN EXO LOGMOS.LOG (file) | |
1.67 MB | 2 | |
| 12:08, 11 March 2016 | Nik13 Transition States A 15hdene Opt HF321G anti2.mol (file) | |
2 KB | anti2 HF321G | 1 |
| 11:58, 11 March 2016 | Nik13 Transition States A 15hdene Opt HF321G gauche3.mol (file) | |
2 KB | gauche3 | 1 |
| 11:57, 11 March 2016 | Nik13 Transition States A 15hdene Opt HF321G anti1.mol (file) | |
2 KB | anti1 | 1 |
| 11:51, 11 March 2016 | NIK13 TRANSITION STATES A COPE CHAIRTS OPT+FREQ B3LYP631GD.mol2 (file) | |
1,013 bytes | chairTS | 1 |
| 11:50, 11 March 2016 | Nik13 Transition States A Cope boatTS Opt+Freq B3LYP631Gd.mol (file) | |
2 KB | boatTS | 1 |
| 11:50, 11 March 2016 | Nik13 Transition States A 15hdene Opt B3LYP631Gd anti2.mol2 (file) | |
1,010 bytes | anti2 | 1 |
| 11:31, 11 March 2016 | NIK13 TRANSITION STATES BII CH13DENE-MALANH OPT+FREQ TSBERNY FC SEMIAM1 NOEIGEN ENDO LOGMOS.LOG (file) | |
1.51 MB | JSmol file cyclohexa-1,3-diene + maleic anhydride ENDO | 1 |
| 08:42, 11 March 2016 | Nik13 Transition States A 15hdene Freq B3LYP631Gd anti2 predicted IR spectrum.png (file) |  |
354 KB | Calculated IR spectrum for 1,5-hexadiene in the anti2 conformation. | 1 |
| 00:14, 11 March 2016 | NIK13 TRANSITION STATES BII BDENE-EENE OPT+FREQ TSBERNY FC SEMIAM1 NOEIGEN LOGMOS.LOG (file) | |
749 KB | log (JSmol) file with MOs for the transition state of ethylene+butadiene | 1 |
| 23:37, 10 March 2016 | NIK13 TRANSITION STATES BII BDENE-EENE OPT+FREQ TSBERNY FC SEMIAM1 NOEIGEN.LOG (file) | |
616 KB | log (JSmol) file for the transition state of ethylene+butadiene | 1 |
| 23:14, 10 March 2016 | Nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen.mol (file) | |
2 KB | MDL (JSmol) file for the transition state of ethylene+butadiene | 1 |
| 21:56, 10 March 2016 | Nik13 Transition States Bi bdene OptMin semiAM1 HOMO.png (file) |  |
421 KB | HOMO of cis-butadiene, calculated at semi-empirical AM1 level. | 2 |
| 21:54, 10 March 2016 | Nik13 Transition States Bi bdene OptMin semiAM1 LUMO.png (file) |  |
463 KB | LUMO of cis-butadiene, calculated at semi-empirical AM1 level. | 2 |
| 21:21, 10 March 2016 | Nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen LUMO.png (file) |  |
553 KB | LUMO of butadiene+ethylene transition state, calculated at semi-empirical AM1 level. | 2 |
| 15:32, 10 March 2016 | Nik13 Transition States Bii ch13dene-malanh Opt+Freq TSBerny FC semiAM1 NoEigen Exo HOMO top.png (file) |  |
494 KB | HOMO of cyclohexa-1,3-diene+malaic anhydride exo transition state (top view), calculated at semi-empirical AM1 level. | 1 |
| 15:31, 10 March 2016 | Nik13 Transition States Bii ch13dene-malanh Opt+Freq TSBerny FC semiAM1 NoEigen Exo HOMO side.png (file) |  |
523 KB | HOMO of cyclohexa-1,3-diene+malaic anhydride exo transition state (side view), calculated at semi-empirical AM1 level. | 1 |
| 15:30, 10 March 2016 | Nik13 Transition States Bii ch13dene-malanh Opt+Freq TSBerny FC semiAM1 NoEigen Endo HOMO top.png (file) |  |
644 KB | HOMO of cyclohexa-1,3-diene+malaic anhydride endo transition state (top view), calculated at semi-empirical AM1 level. | 1 |
| 15:27, 10 March 2016 | Nik13 Transition States Bii ch13dene-malanh Opt+Freq TSBerny FC semiAM1 NoEigen Endo HOMO side.png (file) |  |
502 KB | HOMO of cyclohexa-1,3-diene+malaic anhydride endo transition state, calculated at semi-empirical AM1 level. | 1 |
| 15:23, 10 March 2016 | Nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen HOMO.png (file) |  |
596 KB | HOMO of butadiene+ethylene transition state, calculated at semi-empirical AM1 level. | 1 |
| 15:21, 10 March 2016 | Nik13 Transition States Bi eene OptMin semiAM1 LUMO.png (file) |  |
380 KB | LUMO of ethylene, calculated at semi-empirical AM1 level. | 1 |
| 15:19, 10 March 2016 | Nik13 Transition States Bi eene OptMin semiAM1 HOMO.png (file) |  |
360 KB | HOMO of ethylene, calculated at semi-empirical AM1 level. | 1 |
