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11 - 19 of 19 search results for TALK:PC53 20 |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. 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: LT. 0.500E-01 CONF 1 E = 99.20 ( 0.046) replaces structure 36 Minimization converged; gradient = 0.337E-01. ... LT. 0.500E-01 CONF 1 E = 99.20 ( 0.046) rejected by structure 7 Minimization converged; gradient = 0.385E-01.

  3. 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 = 64.00 ( 0.046) rejected by starting geometry CONF 1 E = 80.91 ( 1.934) is unique and stored as structure 20 Minimization converged; ... 27 CONF 1 E = 60.46 ( 0.181) is unique and stored as structure 28 CONF 1 E = 60.48 ( 1.052)

  4. 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: 532.06 ( 2.541) is unique and stored as structure 19 CONF 1 E = -540.04 ( 2.026) is unique and stored as structure 20 CONF 1 E = -493.19 ( ... E = -467.20 ( 1.370) rejected by energy CONF 1 E = -519.12 ( 3.094) is unique and stored as structure 80 CONF 1

  5. 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: LT. 0.500E-01 CONF 1 E = -175.29 ( 0.049) replaces structure 20 Minimization converged; gradient = 0.448E-01. ... LT. 0.500E-01 CONF 1 E = -175.30 ( 0.038) replaces structure 20 Minimization converged; gradient = 0.385E-01.

  6. 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: 312) is unique and stored as structure 20 Minimization converged; gradient = 0.463E-01. ... 223.20 ( 0.106) replaces structure 37 Minimization converged; gradient = 0.399E-01.

  7. 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 = 147.94 ( 0.048) is unique and stored as structure 20 CONF 1 E = 149.73 ( 1.822) rejected by structure 4 Minimization converged; ... LT. 0.500E-01 CONF 1 E = 147.94 ( 0.042) rejected by structure 20 CONF 1 E = 156.94 ( 0.101)

  8. 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: 20 CONF 1 E = 105.39 ( 0.107) rejected by structure 1 Minimization converged; gradient = 0.483E-01. ... LT. 0.500E-01 CONF 1 E = 134.91 ( 0.035) replaces structure 20 Minimization converged; gradient = 0.494E-01.

  9. 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 = 98.20 ( 0.037) replaces structure 13 Minimization converged; gradient = 0.314E-01. ... 01. LT. 0.500E-01 CONF 1 E = 96.20 ( 0.048) replaces structure 6 Minimization converged; gradient = 0.332E-01.

  10. 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 = 120.42 ( 0.038) is unique and stored as structure 20 Minimization converged; gradient = 0.491E-01. ... LT. 0.500E-01 CONF 1 E = 120.42 ( 0.047) rejected by structure 20 Minimization converged; gradient = 0.319E-01.

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