H2O-pos-1.xyz 1.67 KB
Newer Older
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35
       3
 i =        1, E =       -17.1534159246
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4175775999        2.2362362573       11.2616216864
  H        11.9271436933        1.5723516602       10.0115134757
       3
 i =        2, E =       -17.1941015290
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4618486015        2.2314871691       11.3335607388
  H        11.9990227122        1.5776813026       10.0384213366
       3
 i =        3, E =       -17.2092321965
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4884579626        2.2312983427       11.3362172362
  H        11.9955329604        1.5759482262       10.0026671854
       3
 i =        4, E =       -17.2097667733
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4962705528        2.2308411983       11.3355758433
  H        11.9975151486        1.5746309898       10.0054430868
       3
 i =        5, E =       -17.2097743028
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4957759240        2.2307207009       11.3354305795
  H        11.9975745036        1.5747800582       10.0062718875
       3
 i =        6, E =       -17.2097743229
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4958168364        2.2307249171       11.3354322532
  H        11.9975556812        1.5748088251       10.0062793864
       3
 i =        7, E =       -17.2097782066
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4958164689        2.2307248873       11.3354322515
  H        11.9975558616        1.5748085240       10.0062792262