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CBD/References/Manohar_2008(SI).txt
Pierre-Francois Loos b64b75ca4e biblio
2021-03-22 15:29:47 +01:00

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Methylene-Neon size-extensivity calculation
The UHF based calculations performed using the TZ2P basis set for CH2
and the cc-pVTZ basis set for Neon
Methylene-neon geometry:
Z-matrix input:
C
H 1 rCH
H 1 rCH 2 HCH
Ne 1 rINF 2 bisect 3 dih
rCH = 1.0775
HCH = 133.29
rINF =100.00
bisect = 66.645
dih = 0.000
Nuclear Repulsion Energy = 6.5846523571 hartrees
SF calculation using high-spin triplet reference
EHF = -167.469817210
EMP2 = -167.870015899
Correlation Energy = -0.421915723
CCSD Total Energy = -167.891732933
EE calculation using singlet (closed-shell) reference
EHF = -167.406743221
EMP2 = -167.824878993
Correlation Energy = -0.446045007
CCSD Total Energy = -167.852788228
---------------------------
Methylene (size-extensivity) calculations
Equilibrium geometry used: (FCI/TZ2P)
C
H 1 rCH
H 1 rCH 2 HCH
rCH = 1.0775
HCH = 133.29
Nuclear Repulsion Energy = 6.1608618178 hartrees
SF calculation using high-spin triplet reference
EHF = -38.937955569
EMP2 = -39.060862657
Correlation Energy = -0.142963229
CCSD Total Energy = -39.080918798
EE calculation using singlet (closed-shell) reference
EHF = -38.874881580
EMP2 = -39.015725751
Correlation Energy = -0.167092513
CCSD Total Energy = -39.041974093
---------------------------
---------------------------
Methylene: Adiabatic excitation energies
FCI/TZ2P optimized geometries used.
The TZ2P basis set and high-spin UHF reference
used for the single point calculations
----------------------
The geometry for triplet (reference) state: 3B1 is same as in the
size-extensivity calculation
-------
a 1A1 state geometry:
C
H 1 rCH
H 1 rCH 2 HCH
rCH = 1.1089
HCH = 101.89
Nuclear Repulsion Energy = 6.0337753316 hartrees
EHF = -38.919791792
EMP2 = -39.043043599
Correlation Energy = -0.143390973
CCSD Total Energy = -39.063182765
-------
b 1B1 state geometry:
C
H 1 rCH
H 1 rCH 2 HCH
rCH = 1.0748
HCH = 141.56
Nuclear Repulsion Energy = 6.1688997427 hartrees
EHF = -38.936751546
EMP2 = -39.059890913
Correlation Energy = -0.143347464
CCSD Total Energy = -39.080099010
-------
c 1A1 state geometry:
C
H 1 rCH
H 1 rCH 2 HCH
rCH = 1.0678
HCH = 170.08
Nuclear Repulsion Energy = 6.1956449370 hartrees
EHF = -38.927357576
EMP2 = -39.051124228
Correlation Energy = -0.144656239
CCSD Total Energy = -39.072013815
---------------------------
---------------------------
Nitrenium:
The CISD/TZ2P(f,d) optimized geometries used
The TZ2Pf basis set and high-spin UHF reference
used for the single point calculations
-------
3B1 (reference) state geometry:
N
H 1 rNH
H 1 rNH 2 HNH
rNH = 1.0295
HNH = 150.88
Nuclear Repulsion Energy = 7.4617278181 hartrees
EHF = -55.236748697
EMP2 = -55.383288172
Correlation Energy = -0.166553276
CCSD Total Energy = -55.403301973
-------
a 1A1 state geometry:
N
H 1 rNH
H 1 rNH 2 HNH
rNH = 1.0459
HNH = 107.96
Nuclear Repulsion Energy = 7.3961310239 hartrees
EHF = -55.211387188
EMP2 = -55.359560032
Correlation Energy = -0.167768985
CCSD Total Energy = -55.379156174
-------
b 1B1 state geometry:
N
H 1 rNH
H 1 rNH 2 HNH
rNH = 1.0293
HNH = 161.47
Nuclear Repulsion Energy = 7.4580461860 hartrees
EHF = -55.236144178
EMP2 = -55.382667311
Correlation Energy = -0.166772828
CCSD Total Energy = -55.402917006
-------
c 1A1 state geometry:
N
H 1 rNH
H 1 rNH 2 HNH
rNH = 1.0315
HNH = 180.00
Nuclear Repulsion Energy = 7.4387489642 hartrees
EHF = -55.235010510
EMP2 = -55.381564553
Correlation Energy = -0.167042120
CCSD Total Energy = -55.402052630
---------------------------
---------------------------
Cyclobutadiene:
CCSD(T)/cc-pVTZ optimized
Singlet (X^1A_g) geometry; point group: D2h
Z matrix input:
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
Nuclear Repulsion Energy = 98.8821560064 hartrees
Single point calculation using cc-pVTZ basis set:
1. High spin ROHF reference (SF calculation)
EHF = -153.658702689
EMP2 = -154.344410890
Correlation Energy = -0.705879311
CCSD Total Energy = -154.364582000
2. RHF reference (EE calculation)
EHF = -153.695315728
EMP2 = -154.388889871
Correlation Energy = -0.721608906
CCSD Total Energy = -154.416924635
---------------------------
Cyclobutadiene:
CCSD(T)/cc-pVTZ optimized
Triplet (^3A_2g) geometry; point group: D4h
Z matrix input:
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
Nuclear Repulsion Energy = 99.4931915115 hartrees
Single point calculation using the cc-pVTZ basis set:
High spin ROHF reference
EHF = -153.697275181
EMP2 = -154.378239017
Correlation Energy = -0.702582178
CCSD Total Energy = -154.399857359
---------------------------
---------------------------
Benzynes: All geometries optimized at the SF-TDDFT/6-31G* level
using 50/50 functional
---------------------------
ortho-benzyne; SF calculation, singlet geometry
Cartesian coordinates:
H 2.518466 .000000 -.131102
C 1.443350 .000000 -.129071
C .698800 .000000 1.050271
H 1.218994 .000000 1.994214
C -.698800 .000000 1.050271
H -1.218994 .000000 1.994214
C -1.443350 .000000 -.129071
H -2.518466 .000000 -.131102
C -.620604 .000000 -1.229469
C .620604 .000000 -1.229469
Nuclear Repulsion Energy = 189.1020524482 hartrees
Single point calculation using the cc-pVTZ basis, ROHF reference
6 core and 5 virtuals frozen
EHF = -229.435002175
EMP2 = -230.305244473
Correlation Energy = -0.900732418
CCSD Total Energy = -230.335734593
---------------------------
ortho-benzyne; SF calculation at triplet geometry
Cartesian coordinates:
H 2.476058 .000000 -.120773
C 1.397826 .000000 -.115266
C .690428 .000000 1.085671
H 1.229929 .000000 2.017939
C -.690428 .000000 1.085671
H -1.229929 .000000 2.017939
C -1.397826 .000000 -.115266
H -2.476058 .000000 -.120773
C -.692326 .000000 -1.284303
C .692326 .000000 -1.284303
Nuclear Repulsion Energy = 186.7796773895 hartrees
Single point calculation using the cc-pVTZ basis, ROHF reference
6 core and 5 virtuals frozen
EHF = -229.464419607
EMP2 = -230.335995778
Correlation Energy = -0.902451276
CCSD Total Energy = -230.366870882
---------------------------
---------------------------
meta-benzyne singlet geometry
Cartesian coordinates:
H -2.14490 .000000 -1.09181
C -1.16532 .000000 -.64614
C .00000 .000000 -1.40225
H .00000 .000000 -2.48201
C 1.16532 .000000 -.64614
H 2.14490 .000000 -1.09181
C 1.00834 .000000 .70681
C -.00000 .000000 1.60963
H .00000 .000000 2.68230
C -1.00834 .000000 .70681
Nuclear Repulsion Energy = 188.8101975912 hartrees
Single point calculation using the cc-pVTZ basis, ROHF reference
6 core and 5 virtuals frozen
EHF = -229.430389476
EMP2 = -230.308022286
Correlation Energy = -0.907594672
CCSD Total Energy = -230.337984148
---------------------------
meta-benzyne triplet geometry
Cartesian coordinates:
H -2.14689 .000000 1.16892
C -1.21423 .000000 .63214
C .00000 .000000 1.31213
H .00000 .000000 2.39042
C 1.21423 .000000 .63214
H 2.14689 .000000 1.16892
C 1.15425 .000000 -.73302
C .00000 .000000 -1.47122
H .00000 .000000 -2.54931
C -1.15425 .000000 -.73302
Nuclear Repulsion Energy = 187.2036581675 hartrees
Single point calculation using the cc-pVTZ basis, ROHF reference
6 core and 5 virtuals frozen
EHF = -229.468482368
EMP2 = -230.341646471
Correlation Energy = -0.904396023
CCSD Total Energy = -230.372878391
---------------------------
---------------------------
para-benzyne, singlet geometry
Cartesian coordinates:
H 2.145810 -1.225292 .000000
C 1.201382 -.709285 .000000
C 1.201382 .709285 .000000
H 2.145810 1.225292 .000000
C .000000 1.335664 .000000
C -1.201382 .709285 .000000
H -2.145810 1.225291 .000000
C -1.201382 -.709285 .000000
H -2.145810 -1.225291 .000000
C .000000 -1.335664 .000000
Nuclear Repulsion Energy = 187.2138176166 hartrees
Single point calculation using the cc-pVTZ basis, ROHF reference
6 core and 5 virtuals frozen
EHF = -229.323462213
EMP2 = -230.271497449
Correlation Energy = -0.944194859
CCSD Total Energy = -230.267657072
---------------------------
para-benzyne, triplet geometry
Cartesian coordinates:
H 2.144994 -1.255165 .000000
C 1.222802 -.697850 .000000
C 1.222802 .697850 .000000
H 2.144994 1.255165 .000000
C .000000 1.308815 .000000
C -1.222802 .697850 .000000
H -2.144994 1.255165 .000000
C -1.222802 -.697850 .000000
H -2.144994 -1.255165 .000000
C .000000 -1.308815 .000000
Nuclear Repulsion Energy = 187.1095116544 hartrees
Single point calculation using the cc-pVTZ basis, ROHF reference
6 core and 5 virtuals frozen
EHF = -229.325640757
EMP2 = -230.272834548
Correlation Energy = -0.943582987
CCSD Total Energy = -230.269223744
---------------------------
---------------------------
1,2,3 tri-dehydro benzene geometries optimised at the B3LYP/cc-pVTZ level
---------------------------
123 tdb a1 state geometry
Cartesian coordinates:
C 0.000000 0.000000 -1.793841
C -0.849111 0.000000 -0.745315
C -1.176517 0.000000 0.593267
C 0.000000 0.000000 1.370669
C 0.849111 0.000000 -0.745315
C 1.176517 0.000000 0.593267
H 0.000000 0.000000 2.458558
H 2.186826 0.000000 0.980780
H -2.186826 0.000000 0.980780
Nuclear Repulsion Energy = 181.0693398559 hartrees
Calculation using 6-31g*; ROHF reference
EHF = -228.533195959
EMP2 = -229.257492549
Correlation Energy = -0.764758228
CCSD Total Energy = -229.297954187
Calculation using cc-pVTZ; ROHF reference
EHF = -228.607890941
EMP2 = -229.554938572
Correlation Energy = -0.977392638
CCSD Total Energy = -229.585283578
---------------------------
123 tdb b1 state geometry
Cartesian coordinates:
C 0.00000000 0.00000000 -1.38834577
C -1.17584707 0.00000000 -0.85624325
C -1.23856822 0.00000000 0.53917710
C 0.00000000 0.00000000 1.21273174
C 1.17584707 0.00000000 -0.85624325
C 1.23856821 0.00000000 0.53917710
H 0.00000000 0.00000000 2.29726826
H 2.16873946 0.00000000 1.09331604
H -2.16873946 0.00000000 1.09331604
Nuclear Repulsion Energy = 179.5144623175 hartrees
Calculation using 6-31g*; ROHF reference
EHF = -228.699091358
EMP2 = -229.400285213
Correlation Energy = -0.744456671
CCSD Total Energy = -229.443548029
Calculation using cc-pVTZ; ROHF reference
EHF = -228.771218840
EMP2 = -229.692524827
Correlation Energy = -0.956465975
CCSD Total Energy = -229.727684814
---------------------------
---------------------------
Ethane (C-C bond breaking)
---------------------------
The methyl groups were frozen at the planar staggered configuration and
the C-C bond distance was varied from 1.05836 angstroms to 5.29180
High-spin triplet UHF reference was employed during the calculations
and aug-cc-pVTZ basis was used.
The geometry for the first point is as follows:
C
C 1 CCX
H 1 CH 2 A90
H 1 CH 2 A90 3 A120
H 1 CH 2 A90 4 A120
H 2 CH 1 A90 3 D180
H 2 CH 1 A90 6 A120
H 2 CH 1 A90 7 A120
CH=1.084819
A90=90.
A120=120.
CCX=1.05836 (varied for other points)
D180=180.
$end
The Nuclear repulsion energies and EHF and ECCSD for a few points is as follows
as follows
CCX Nuc.Rep.Energy EHF ECCSD
1.05836 52.5729405146 -78.417026801 -78.826832539
1.69338 42.1290049798 -78.935149354 -79.324076976
2.32839 36.5836838084 -79.108242600 -79.478051690
3.17508 32.2874705744 -79.149691223 -79.513147086
5.29180 27.2426484019 -79.155290323 -79.516941077
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