Last update: Sun Jun 2 02:01:03 MDT 2019
Top |
Symbols |
Math |
A |
B |
C |
D |
E |
F |
G |
H |
I |
J |
K |
L |
M |
N |
O |
P |
Q |
R |
S |
T |
U |
V |
W |
X |
Y |
Z
BibTeX entry
@Article{Marynick:1998:AME,
author = "Dennis S. Marynick",
title = "Accurate molecular electrostatic potentials based on
modified {PRDDO/M} wave functions: {III}. {Extension}
of the {PESP} method for calculation of electrostatic
potential-derived atomic charges to compounds
containing {Li$^+$}, {Na$^+$}, {Mg$^{2+}$}, {K$^+$},
{Ca$^{2+}$}, {Zn$^{2+}$}, and {I}",
journal = j-J-COMPUT-CHEM,
volume = "19",
number = "13",
pages = "1456--1469",
month = oct,
year = "1998",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(199810)19:13<1456::AID-JCC3>3.0.CO;2-P",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 1999",
}
Related entries
- $^+$,
12(10)1165,
13(3)268,
14(11)1326,
16(6)768,
17(9)1099,
18(1)9,
18(2)221,
18(8)1011,
18(8)1023,
20(13)1432
- $^{2+}$,
12(10)1165,
16(7)843,
16(7)856,
17(12)1481,
20(13)1343,
20(13)1379
- accurate,
11(8)909,
12(1)52,
12(10)1187,
13(7)883,
13(9)1103,
15(2)200,
16(6)681,
16(7)791,
17(12)1431,
17(14)1612,
18(7)955,
18(9)1200,
18(12)1546,
18(13)1682,
20(4)443
- atomic,
2(0)xiii--1462-i,
11(3)297,
11(4)431,
11(6)694,
12(1)91,
12(3)369,
12(4)469,
12(7)891,
12(10)1198,
13(2)148,
13(3)371,
13(4)492,
13(6)749,
13(7)883,
13(8)979,
14(4)410,
14(8)970,
14(9)1036,
14(11)1347,
14(12)1460,
14(12)1482,
14(12)1504,
15(2)200,
15(5)524,
15(5)553,
15(6)653,
15(7)719,
15(7)782,
15(10)1064,
15(10)1139,
16(2)133,
16(2)154,
16(6)777,
16(8)937,
16(8)1011,
16(11)1394,
16(12)1507,
17(2)226,
17(3)367,
18(6)744,
18(7)955,
18(9)1113,
18(9)1200,
18(9)1233,
18(10)1320,
18(16)2023,
18(16)2040,
19(2)129,
19(4)377,
19(5)488,
19(13)1482,
19(16)1887,
20(1)2,
20(2)217,
20(5)473,
20(6)604,
20(7)704,
20(7)713,
20(13)1444
- based,
11(3)374,
11(9)1021,
12(6)681,
12(10)1198,
13(10)1246,
14(3)253,
14(4)379,
14(9)1101,
15(2)190,
15(2)200,
16(1)56,
17(4)469,
18(4)489,
18(7)955,
18(13)1682,
19(7)716,
19(8)858,
19(13)1505
- Ca,
15(7)782,
17(12)1481
- charge,
11(2)159,
11(3)297,
11(3)346,
11(4)431,
11(8)909,
11(8)978,
12(1)36,
12(2)220,
12(3)369,
12(8)913,
12(8)981,
12(10)1187,
12(10)1232,
13(1)66,
13(3)318,
13(3)371,
13(4)492,
13(5)622,
13(6)749,
13(7)883,
13(8)979,
13(8)990,
14(3)353,
14(5)503,
14(6)680,
14(7)858,
14(8)970,
14(9)1036,
14(10)1240,
14(12)1460,
14(12)1482,
14(12)1504,
15(2)200,
15(3)313,
15(5)524,
15(5)553,
15(6)644,
15(7)719,
15(10)1064,
15(10)1139,
16(1)20,
16(2)133,
16(2)154,
16(6)777,
16(8)937,
16(8)1011,
16(11)1357,
16(12)1449,
16(12)1483,
17(1)1,
17(1)87,
17(3)367,
17(14)1633,
17(15)1757,
18(2)268,
18(4)522,
18(5)677,
18(6)744,
18(7)955,
19(1)60,
19(4)377,
19(7)769,
19(8)833,
19(14)1584,
20(3)365,
20(5)473,
20(5)483,
20(5)499,
20(6)579,
20(7)704,
20(9)928,
20(10)1060
- compound,
11(5)560,
11(5)569,
11(8)952,
11(9)1029,
12(1)78,
12(4)417,
13(1)85,
13(1)93,
13(5)640,
13(6)681,
13(7)842,
13(7)860,
13(8)919,
13(8)935,
13(10)1184,
14(1)75,
14(3)263,
14(4)422,
14(5)522,
14(8)913,
14(12)1523,
15(2)155,
15(2)183,
15(3)251,
15(3)313,
15(12)1446,
16(2)188,
16(9)1067,
16(10)1250,
16(12)1513,
17(12)1395,
18(1)108,
18(13)1647,
18(13)1668,
19(2)113,
19(2)144,
19(4)430,
19(5)475,
19(14)1584,
20(1)70,
20(9)897,
20(14)1495,
20(14)1549,
20(15)1634
- containing,
11(8)952,
12(5)546,
12(6)751,
15(7)733,
16(3)311,
18(14)1720,
19(7)695,
19(13)1526
- derived, potential-,
14(3)353,
14(7)858,
16(6)777,
18(6)744
- electrostatic,
11(1)112,
11(2)159,
11(3)297,
11(3)346,
11(3)361,
11(3)401,
11(4)416,
11(6)734,
11(8)909,
11(9)1038,
11(9)1080,
12(1)1,
12(4)469,
12(5)575,
12(6)705,
12(8)959,
12(10)1187,
12(10)1232,
13(5)622,
13(6)749,
13(6)768,
13(7)842,
13(7)883,
13(8)979,
14(2)161,
14(3)253,
14(3)353,
14(4)484,
14(5)503,
14(5)530,
14(7)799,
14(7)858,
14(8)922,
14(8)928,
14(9)1036,
14(9)1101,
15(1)12,
15(1)28,
15(2)200,
15(10)1064,
15(11)1187,
16(3)370,
16(5)628,
16(6)777,
16(7)791,
16(7)898,
16(8)1027,
16(9)1081,
16(12)1483,
17(1)87,
17(3)350,
17(3)358,
17(3)367,
17(5)520,
17(7)790,
17(7)864,
17(8)976,
17(8)1033,
17(10)1229,
17(10)1258,
17(11)1296,
17(14)1587,
18(2)268,
18(3)301,
18(3)313,
18(4)569,
18(5)660,
18(5)677,
18(6)744,
18(7)955,
18(8)980,
18(13)1682,
18(14)1729,
18(15)1848,
19(4)377,
19(7)754,
20(3)322,
20(5)483,
20(5)499,
20(6)579,
20(14)1495,
20(14)1533,
20(16)1731
- extension,
12(3)320,
13(1)85,
16(1)56,
17(5)616,
17(7)806,
18(5)694,
18(15)1863,
20(7)688
- function,
11(4)487,
11(8)909,
11(8)930,
11(8)958,
12(2)215,
12(2)220,
12(2)266,
12(3)385,
12(3)402,
12(5)620,
12(6)690,
12(6)697,
12(7)811,
12(8)1033,
12(9)1089,
12(10)1172,
13(3)362,
13(4)457,
13(5)602,
13(6)718,
13(7)874,
13(8)979,
13(8)1004,
13(9)1151,
13(10)1199,
14(1)13,
14(1)30,
14(1)54,
14(1)67,
14(2)195,
14(2)206,
14(5)510,
14(5)549,
14(5)566,
14(8)895,
14(8)922,
14(9)1101,
14(10)1203,
14(11)1320,
15(1)54,
15(8)893,
15(9)919,
16(6)690,
16(6)723,
16(7)817,
16(11)1428,
17(7)790,
17(10)1276,
17(11)1359,
17(12)1453,
17(14)1624,
18(3)368,
18(4)463,
18(6)826,
18(7)955,
18(9)1200,
18(12)1431,
18(13)1682,
18(15)1875,
19(3)363,
19(3)368,
19(5)488,
19(5)548,
19(11)1300,
19(14)1612,
19(14)1639,
19(15)1716,
20(7)655,
20(9)897,
20(9)911,
20(10)1067
- III,
12(3)320,
12(5)560,
12(7)811,
13(6)681,
13(10)1184,
14(5)549,
14(12)1482,
15(10)1127,
16(12)1554,
17(5)553,
17(9)1171,
19(3)259,
19(6)628,
20(7)704
- K,
11(5)560,
36(30)2270
- Li,
11(2)249,
16(5)576
- Marynick, Dennis S.,
11(4)518,
18(7)955,
18(13)1682
- Mg,
12(3)320,
17(12)1481,
18(8)1011
- modified,
12(2)147,
14(8)944,
14(12)1482,
15(2)183,
15(2)200,
15(7)733,
15(11)1254,
16(6)667,
16(8)1011,
18(7)955,
18(9)1233,
18(13)1656,
18(13)1682,
19(8)893,
19(13)1515,
20(7)704,
20(9)928,
20(10)1049
- Na,
18(3)381
- potential-derived,
14(3)353,
14(7)858,
16(6)777,
18(6)744
- PRDDO/M,
18(7)955
- wave,
11(8)909,
12(9)1089,
13(7)874,
13(8)979,
13(8)1004,
14(1)54,
14(1)67,
14(8)922,
14(9)1101,
18(7)955,
18(13)1682,
19(3)368
- Zn,
11(3)346,
12(3)320,
13(1)66,
16(7)843,
16(7)856,
17(12)1481,
20(13)1379