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CaNH2: Calcium monoamide
Electronic State: X2A1
Reference: M. A. Brewster and L. M. Ziurys,
J. Chem. Phys., 113, 3141 (2000).
| Parameter |
CaNH2
(v = 0) |
CaNH2
(v6 = 1) |
CaNH2
(v3 = 1) |
CaNH2
(v4 = 0) |
CaND2
(v = 0) |
| |
|
|
|
|
|
| A |
392127(89) |
360362(204) |
354053(1431) |
479141(1509) |
195668.8(6.6) |
| B |
9009.0649(47) |
9098.572(10) |
9154.777(50) |
8981.1407(92) |
7807.6329(74) |
| C |
8782.7559(49) |
8830.5110(94) |
8854.055(49) |
8783.7724(86) |
7484.6850(64) |
| eaa |
45.7(1.8) |
39.5(1.9) |
34.1(2.8) |
45.7(2.1) |
22.5(2.3) |
| ebb |
32.063(99) |
31.73(13) |
31.68(13) |
32.43(13) |
27.886(88) |
| ecc |
41.110(96) |
39.94(13) |
39.01(12) |
41.14(13) |
35.376(76) |
| DSNK |
-5.1(1.4) x 10-6
|
--- |
--- |
--- |
-2.24(80) x 10-6 |
| DN |
0.0103833(14) |
0.0108716(84) |
0.009872(29) |
0.0107273(71) |
0.0145008(22) |
| DNK |
1.87404(78) |
2.1677(17) |
2.410(44) |
1.4242(71) |
1.17624(44) |
| d1 |
-0.0003350(15) |
-0.0005431(32) |
-0.000304(24) |
-0.0002633(26) |
-0.0010360(30) |
| d2 |
-0.0001121(23) |
-0.0001441(27) |
0.000088(17) |
0.0001228(49) |
-0.0003729(12) |
| h1 |
--- |
--- |
-8.5(1.2) x 10-8 |
--- |
--- |
| h2 |
3.3(2.1) x 10-9 |
6.6(1.8) x 10-9 |
--- |
-6.3(2.2) x 10-9 |
5.8(1.1) x 10-9 |
| h3 |
7.8(2.9) x 10-10 |
--- |
-7.77(57) x 10-9 |
--- |
1.76(15) x 10-9 |
| HN |
--- |
9.3(4.6) x 10-9 |
-1.54(14) x 10-7
|
--- |
--- |
| HNK |
3.917(48) x 10-5 |
1.97(16) x 10-5 |
9.63(81) x 10-5 |
2.839(35) x 10-4 |
2.520(15) x 10-5 |
| HKN |
-0.006701(75) |
0.02019(42) |
0.0755(96) |
-0.0906(20) |
-0.002130(29) |
| LNNK |
--- |
--- |
-1.30(38) x 10-8 |
4.51(53) x 10-9 |
--- |
| LNK |
-9.4(3.5) x 10-8
|
-1.14(12) x 10-6 |
--- |
-0.00001807(18) |
1.93(12) x 10-7 |
| LKKN |
-5.28(26) x 10-5
|
-5.06(28) x 10-4 |
-0.00611(60) |
6.618(99) x 10-3 |
-2.80(83) x 10-6 |
| PNNK |
-6.27(73) x 10-11
|
-3.42(36) x 10-10 |
--- |
--- |
-2.82(37) x 10-11 |
| PNKK |
2.012(45) x 10-8
|
--- |
--- |
--- |
--- |
| PKN |
-1.637(31) x 10-6 |
1.010(45) x 10-5 |
--- |
--- |
-1.015(82) x 10-7 |
| |
|
|
|
|
|
| rms |
0.069 |
0.037 |
0.036 |
0.088 |
0.038 |
|
