Time stamp: Thu Mar 11 08:55:57 2021
Ice-3
79 Ice-3
(Previous) Ice-2
(Back) Elements:
O 1
H 2
(Z = 12)
(Periodic Table)
(Next) Ice-5
Polymorphs of crystalline H2O are: Ice-2, Ice-3, Ice-5, Ice-6, Ice-7, Ice-8, Ice-10, Ice-11, Ice-12, Ice-13, Ice-14, Ice-Ih (normal ice)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 6.73 6.73 6.73 90.00 90.00 90.00 304.82 1.178 -69.0 calc'd using PM7
PM7: 6.73 6.71 6.58 90.43 90.55 89.86 296.78 1.210 -74.5 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 6.66 6.47 6.45 90.04 89.33 90.65 277.54 1.293 -63.4 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 22:03:02 |
Feb 23 2021 @ 22:25:03
ARC file |
Feb 25 2021 @ 05:30:49 |
X-Ray data set:
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS
Ice-III
O 0.00000000 +1 0.0000000 +1 0.0000000 +1
H 1.31500000 +1 0.4600000 +1 -1.2139980 +1
H 2.05500000 +1 1.5370000 +1 -1.7129980 +1
O 2.05400000 +1 -3.3840000 +1 -1.4529980 +1
H 2.70800000 +1 -3.1200000 +1 -0.8039970 +1
H 2.31800000 +1 -2.7300000 +1 -2.1019980 +1
H -2.05000000 +1 1.4290000 +1 -3.3999980 +1
H -1.31000000 +1 0.3520000 +1 -2.9009980 +1
O -1.29200000 +1 1.2920000 +1 -2.9059980 +1
H -2.01000000 +1 -2.9050000 +1 0.0150020 +1
O -2.76800000 +1 -2.7680000 +1 0.5090020 +1
H -2.75000000 +1 -1.8280000 +1 0.5140020 +1
H -0.83200000 +1 2.6070000 +1 -1.6919970 +1
O -0.69500000 +1 3.3650000 +1 -1.1979970 +1
H 0.24500000 +1 3.3470000 +1 -1.1929980 +1
H 2.53300000 +1 -0.7180000 +1 -2.9209980 +1
H 3.61000000 +1 -1.4580000 +1 -3.4199980 +1
O 2.67000000 +1 -1.4760000 +1 -3.4149980 +1
H 0.13700000 +1 -0.7580000 +1 0.4940020 +1
H -0.94000000 +1 -0.0180000 +1 -0.0049980 +1
H 1.35500000 +1 -1.9360000 +1 2.1010020 +1
O 0.59700000 +1 -2.0730000 +1 1.7070020 +1
H 0.61500000 +1 -3.0130000 +1 1.7020030 +1
H -1.04700000 +1 -2.1110000 +1 -2.5119980 +1
O -1.31100000 +1 -1.4570000 +1 -3.1609980 +1
H -0.65700000 +1 -1.7210000 +1 -3.8089980 +1
H -3.40300000 +1 0.2450000 +1 -0.3939980 +1
O -2.74900000 +1 -0.0190000 +1 0.2540030 +1
H -3.01300000 +1 0.6350000 +1 0.9030020 +1
O 3.36500000 +1 1.8890000 +1 2.1170030 +1
H 2.42500000 +1 1.9070000 +1 2.1220030 +1
H 3.50200000 +1 2.6470000 +1 1.7230030 +1
O 0.61600000 +1 1.9080000 +1 1.9620020 +1
H 0.35200000 +1 1.2540000 +1 1.3130030 +1
H -0.03800000 +1 1.6440000 +1 2.5110030 +1
O 2.07300000 +1 0.5970000 +1 -1.7079970 +1
Tv 0.00000000 +1 0.0000000 +1 -6.7300010 +1
Tv 6.73000000 +1 0.0000000 +1 0.0000000 +1
Tv 0.00000000 +1 6.7300000 +1 0.0000000 +1
Optimized PM7 data set:
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ice-III
O 0.02632210 +1 0.0682867 +1 0.2038923 +1
H 1.30672668 +1 0.2678591 +1 -0.9062530 +1
H 2.05747794 +1 1.4380023 +1 -1.5787236 +1
O 1.96564200 +1 -3.4414165 +1 -1.4629392 +1
H 2.59228104 +1 -3.2037998 +1 -0.7483789 +1
H 2.21756016 +1 -2.8317750 +1 -2.1898481 +1
H -2.00505347 +1 1.5091493 +1 -3.6585640 +1
H -1.24772210 +1 0.3579729 +1 -2.9607163 +1
O -1.22895520 +1 1.3251080 +1 -3.0964412 +1
H -1.99162193 +1 -3.0333781 +1 -0.3656309 +1
O -2.77367535 +1 -2.8439080 +1 0.1839364 +1
H -2.75041798 +1 -1.8788382 +1 0.3321720 +1
H -0.96705919 +1 2.5528765 +1 -1.9512811 +1
O -0.77366328 +1 3.3164385 +1 -1.3742490 +1
H 0.19148139 +1 3.2810362 +1 -1.2260910 +1
H 2.43868305 +1 -0.7543185 +1 -2.5821239 +1
H 3.62371883 +1 -1.4725958 +1 -3.2823876 +1
O 2.65767410 +1 -1.5146884 +1 -3.1515048 +1
H 0.24338353 +1 -0.6960208 +1 0.7699408 +1
H -0.93601754 +1 0.0087176 +1 0.0552600 +1
H 1.32073058 +1 -1.7552430 +1 2.4582263 +1
O 0.55294554 +1 -1.9464228 +1 1.8872908 +1
H 0.59161229 +1 -2.9106956 +1 1.7375751 +1
H -1.12639105 +1 -1.9515865 +1 -2.4452536 +1
O -1.38042916 +1 -1.3429679 +1 -3.1699620 +1
H -0.74138425 +1 -1.5576589 +1 -3.8813762 +1
H -3.26216786 +1 0.0626130 +1 -0.5335691 +1
O -2.64065108 +1 -0.1720946 +1 0.1858021 +1
H -2.91219656 +1 0.4177717 +1 0.9209013 +1
O 3.35969870 +1 1.7299546 +1 2.0057363 +1
H 2.39245793 +1 1.7652370 +1 2.1371366 +1
H 3.56435167 +1 2.5024374 +1 1.4464199 +1
O 0.69144632 +1 1.9650745 +1 1.9706939 +1
H 0.42950134 +1 1.3838861 +1 1.2258609 +1
H 0.06964265 +1 1.7080157 +1 2.6842016 +1
O 2.08995621 +1 0.4695794 +1 -1.4519910 +1
Tv 0.06922116 +1 0.0245113 +1 -6.7276218 +1
Tv 6.70510141 +1 0.0211064 +1 0.0525065 +1
Tv -0.07094193 +1 6.5780051 +1 0.0858877 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Ice-3 (PM6-D3H4)
O 0.03943320 +1 0.0963746 +1 0.0136684 +1
H 1.22176940 +1 0.3556931 +1 -1.2204494 +1
H 2.14973586 +1 1.5275435 +1 -1.8855731 +1
O 1.96635051 +1 -3.3145586 +1 -1.4223905 +1
H 2.57723710 +1 -3.0619691 +1 -0.6439934 +1
H 2.20869297 +1 -2.7305242 +1 -2.2246649 +1
H -2.07212644 +1 1.4385170 +1 -3.3348155 +1
H -1.09810373 +1 0.2936144 +1 -2.6877304 +1
O -1.16810185 +1 1.2818171 +1 -2.9065071 +1
H -1.85003470 +1 -2.8275290 +1 -0.0184348 +1
O -2.74972515 +1 -2.7521765 +1 0.4313369 +1
H -2.91042352 +1 -1.7661098 +1 0.6359156 +1
H -0.88514379 +1 2.4839190 +1 -1.7017178 +1
O -0.78161453 +1 3.3899908 +1 -1.2683574 +1
H 0.20111233 +1 3.5134068 +1 -1.0432767 +1
H 2.43748301 +1 -0.6679284 +1 -2.8798087 +1
H 3.61072726 +1 -1.6093954 +1 -3.5237797 +1
O 2.60880438 +1 -1.5518956 +1 -3.3330893 +1
H 0.19466008 +1 -0.8022324 +1 0.4426551 +1
H -0.95372171 +1 0.1722908 +1 -0.1939012 +1
H 1.42218922 +1 -1.8305006 +1 2.1120654 +1
O 0.51561676 +1 -1.9690222 +1 1.6907925 +1
H 0.42076796 +1 -2.9690064 +1 1.5022983 +1
H -1.04655106 +1 -1.9142469 +1 -2.3297859 +1
O -1.32193378 +1 -1.3324139 +1 -3.1223183 +1
H -0.68728320 +1 -1.5300754 +1 -3.9015404 +1
H -3.17324076 +1 0.0527206 +1 -0.5675884 +1
O -2.56088229 +1 -0.1719826 +1 0.2215075 +1
H -2.80026277 +1 0.4506567 +1 0.9942883 +1
O 3.27423022 +1 1.8382201 +1 2.1357073 +1
H 2.28268033 +1 1.7535724 +1 2.3350421 +1
H 3.42422291 +1 2.7285513 +1 1.6805249 +1
O 0.64868332 +1 1.9218269 +1 1.8872244 +1
H 0.45243012 +1 1.2713258 +1 1.1256628 +1
H 0.05163114 +1 1.6755987 +1 2.6791969 +1
O 2.11316600 +1 0.5390242 +1 -1.6536735 +1
Tv -0.03375746 +1 0.0065967 +1 -6.6564017 +1
Tv 6.46786808 +1 0.1779672 +1 0.0412193 +1
Tv -0.18148987 +1 6.4417958 +1 -0.0685986 +1