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Did you mean pc524 |u:www-jmg.ch.cam.ac.uk?
1 - 19 of 19 search results for :pc53 24 / |u:www-jmg.ch.cam.ac.uk where 0 match all words and 19 match some words.

  1. Results that match 1 of 2 words

  2. Page 3: Boron-Mediated Aldol Reactions

    https://www-jmg.ch.cam.ac.uk/stuff/ECTOC3/p3.html
    26 Jul 2005: boat B. constrained. ethanal. formaldehyde. 7.41. 1.84. 9.12. 14.24. 8.21. collapse.

  3. https://www-jmg.ch.cam.ac.uk/stuff/lactam/cisdimer_mm2_chcl3_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/cisdimer_mm2_chcl3_mc.log
    26 Jul 2005: 24.98 ( 0.344) is unique and stored as structure 10 CONF 1 E = -8.47 ( 0.974) rejected by energy CONF 1 E = -8.35 ( 1.043) rejected by energy ... LT. 0.500E-01 CONF 1 E = -27.89 ( 0.045) is unique and stored as structure 11 CONF 1 E = -24.94 ( 0.107) is

  4. https://www-jmg.ch.cam.ac.uk/stuff/lactam/translactam_amber_vacuo_mc.l…

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/translactam_amber_vacuo_mc.log
    26 Jul 2005: LT. 0.500E-01 CONF 1 E = 40.20 ( 0.043) rejected by energy CONF 1 E = 24.24 ( 0.123) is unique and stored as structure 12 CONF 1 E = ... 0.102) rejected by structure 16 CONF 1 E = -13.19 ( 0.631) rejected by starting geometry CONF 1 E = 24.24 ( 0.100)

  5. https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm2_chcl3_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm2_chcl3_mc.log
    26 Jul 2005: 39 CONF 1 E = 18.61 ( 4.281) replaces structure 24 Minimization converged; gradient = 0.446E-01. ... 24.67 ( 0.110) is unique and stored as structure 90 Minimization converged; gradient = 0.428E-01.

  6. https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_amber_chcl3_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_amber_chcl3_mc.log
    26 Jul 2005: 3 CONF 1 E = -201.24 ( 0.607) is unique and stored as structure 4 Minimization converged; gradient = 0.398E-01. ... 0.161) replaces structure 24 CONF 1 E = -221.33 ( 0.425) rejected by starting geometry Minimization converged; gradient = 0.456E-01.

  7. https://www-jmg.ch.cam.ac.uk/stuff/lactam/cisdimerbb_amber_chcl3_mc.lo…

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/cisdimerbb_amber_chcl3_mc.log
    26 Jul 2005: 1.221) rejected by energy CONF 1 E = -458.36 ( 0.436) rejected by energy CONF 1 E = -425.24 ( 0.931) rejected by energy CONF 1 E = -394.07 ( ... 1 E = -538.24 ( 1.494) is unique and stored as structure 13 CONF 1 E = -484.74 ( 0.352) rejected by energy

  8. https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm3_vacuo_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm3_vacuo_mc.log
    26 Jul 2005: LT. 0.500E-01 CONF 1 E = 154.00 ( 0.049) rejected by structure 24 Minimization converged; gradient = 0.380E-01. ... LT. 0.500E-01 CONF 1 E = 154.00 ( 0.028) rejected by structure 24 Minimization converged; gradient = 0.469E-01.

  9. https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm2_vacuo_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm2_vacuo_mc.log
    26 Jul 2005: LT. 0.500E-01 CONF 1 E = 62.24 ( 0.044) replaces structure 31 Minimization converged; gradient = 0.360E-01. ... LT. 0.500E-01 CONF 1 E = 62.24 ( 0.032) replaces structure 31 Minimization converged; gradient = 0.439E-01.

  10. https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm2_chcl3_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm2_chcl3_mc.log
    26 Jul 2005: 0.156) is unique and stored as structure 24 Minimization converged; gradient = 0.375E-01. ... LT. 0.500E-01 CONF 1 E = 6.97 ( 0.034) rejected by structure 24 Minimization converged; gradient = 0.316E-01.

  11. https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_amber_vacuo_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_amber_vacuo_mc.log
    26 Jul 2005: LT. 0.500E-01 CONF 1 E = 36.78 ( 0.041) rejected by energy CONF 1 E = 20.86 ( 0.059) rejected by energy CONF 1 E = 28.24 ( 0.537) ... 167) rejected by energy CONF 1 E = 10.20 ( 0.425) is unique and stored as structure 24 Minimization converged; gradient =

  12. https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm3_vacuo_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm3_vacuo_mc.log
    26 Jul 2005: LT. 0.500E-01 CONF 1 E = 129.82 ( 0.048) rejected by structure 24 Minimization converged; gradient = 0.481E-01. ... LT. 0.500E-01 CONF 1 E = 129.82 ( 0.027) replaces structure 24 Minimization converged; gradient = 0.438E-01.

  13. https://www-jmg.ch.cam.ac.uk/stuff/lactam/translactam_amber_chcl3_mc.l…

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/translactam_amber_chcl3_mc.log
    26 Jul 2005: LT. 0.500E-01 CONF 1 E = -229.58 ( 0.049) rejected by structure 5 CONF 1 E = -217.85 ( 1.655) is unique and stored as structure 24 CONF 1 ... 096) rejected by structure 14 CONF 1 E = -217.88 ( 1.881) replaces structure 24 Minimization converged; gradient

  14. https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm3_chcl3_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm3_chcl3_mc.log
    26 Jul 2005: LT. 0.500E-01 CONF 1 E = 98.24 ( 0.049) rejected by structure 13 Minimization converged; gradient = 0.426E-01. ... LT. 0.500E-01 CONF 1 E = 95.28 ( 0.034) replaces structure 24 Minimization converged; gradient = 0.315E-01.

  15. https://www-jmg.ch.cam.ac.uk/stuff/lactam/translactam_mm3_vacuo_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/translactam_mm3_vacuo_mc.log
    26 Jul 2005: LT. 0.500E-01 CONF 1 E = 144.45 ( 0.033) rejected by structure 24 Minimization converged; gradient = 0.458E-01. ... LT. 0.500E-01 CONF 1 E = 144.45 ( 0.028) replaces structure 24 Minimization converged; gradient = 0.346E-01.

  16. https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm2_vacuo_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm2_vacuo_mc.log
    26 Jul 2005: LT. 0.500E-01 CONF 1 E = 84.44 ( 0.041) replaces structure 24 Minimization converged; gradient = 0.478E-01. ... E = 73.24 ( 0.170) rejected by structure 36 Minimization converged; gradient = 0.413E-01.

  17. https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_amber_chcl3_mc.l…

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_amber_chcl3_mc.log
    26 Jul 2005: LT. 0.500E-01 CONF 1 E = -209.88 ( 0.036) is unique and stored as structure 24 CONF 1 E = -225.45 ( 0.105) rejected by structure 15 CONF 1 ... LT. 0.500E-01 CONF 1 E = -230.49 ( 0.049) replaces structure 6 CONF 1 E = -227.24 ( 0.164) replaces structure

  18. https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_amber_vacuo_mc.l…

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_amber_vacuo_mc.log
    26 Jul 2005: E = -174.05 ( 1.276) is unique and stored as structure 122 CONF 1 E = -180.24 ( 0.156) replaces structure 116 Minimization converged; gradient = 0.411E-01. ... LT. 0.500E-01 CONF 1 E = -174.24 ( 0.038) replaces structure 122 Minimization converged;

  19. https://www-jmg.ch.cam.ac.uk/stuff/lactam/translactam_mm3_chcl3_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/translactam_mm3_chcl3_mc.log
    26 Jul 2005: structure 24 Minimization converged; gradient = 0.438E-01. ... LT. 0.500E-01 CONF 1 E = 89.33 ( 0.047) rejected by structure 6 CONF 1 E = 84.24 ( 0.453) rejected by structure 19 Minimization converged; gradient =

  20. https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm3_chcl3_mc.log

    https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm3_chcl3_mc.log
    26 Jul 2005: 22 CONF 1 E = 99.22 ( 0.211) is unique and stored as structure 23 CONF 1 E = 111.45 ( 0.491) is unique and stored as structure 24 CONF 1

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