kuntal chatterjee and otto dopfer* - rsc.org filenp calculated np experiment a np experiment b np+...
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1
Electronic Supplementary Information (ESI)
Infrared Spectroscopy of Hydrated Polycyclic Aromatic Hydrocarbon Cations:
Naphthalene+-Water
Kuntal Chatterjee and Otto Dopfer*
Institut für Optik und Atomare Physik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin, Germany.
* Corresponding author: Fax: (+49) 30-31423018, E-Mail: [email protected]
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.This journal is © the Owner Societies 2017
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Table S1. Comparison of calculated (B3LYP-D3/aug-cc-pVTZ) and observed geometrical parameters (in Å and degree)
for neutral and ionized naphthalene.
Np
calculated
Np
experiment a
Np
experiment b
Np+
calculated
C9-C10 1.4282 1.412(8) 1.421 1.4263
C9-C1 1.4161 1.422(3) 1.424 1.4080
C1-C2 1.3706 1.381(2) 1.377 1.4005
C2-C3 1.4122 1.417(4) 1.411 1.3859
C1-H 1.0827 1.092(1) 1.095 1.0820
C2-H 1.0817 1.092(1) 1.098 1.0807
C1-C9-C10 118.9 119.5(3) 119.0 119.0
C9-C1--C2 120.9 120.2 120.8
C1-C2-C3 120.3 120.5 120.2
H-C1-C9 118.8 117.0 119.4
H-C2-C1 120.1 119.9 119.7
a Experimental geometries obtained in gas phase from electron diffraction (Ref. Ketkar et al, 1981). b Experimental geometries in solid phase from X-ray diffraction (Ref. Ponomarev et al., 1976).
Table S2. C-H stretch frequencies in cm-1 of Np, Np+, and Np+-Ar calculated at the B3LYP-D3/aug-cc-pVTZ level (IR
intensities in km mol-1 and symmetry species in parentheses).
Np Np+ Np+-Ar
D2h D2h Cs
νCH [cm-1] 3070 (0, ag)
3069 (37, b2u)
3057 (51, b1u)
3056 (0, b3g)
3045 (0, ag)
3042 (1, b2u)
3040 (5, b1u)
3038 (0, b3g)
3091 (0, ag)
3091 (2, b2u)
3081 (1, b1u)
3080 (0, b3g)
3070 (0, ag)
3068 (1, b2u)
3067 (0.3, b1u)
3065 (0, b3g)
3091 (0.02, a’)
3091 (2, a’)
3081 (1, a”)
3080 (0.002, a”)
3069 (0, a’)
3067 (0.1, a’)
3066 (0.3, a”)
3063 (0, a”)
νCH (aver) [cm-1] a 3052 3077 3076
a Averaged value.
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Table S3. CH stretch frequencies of Bz, Bz+, and Bz+-Ar obtained at the B3LYP-D3/aug-cc-pVTZ level.a
Bz Bz+ Bz+-Ar
D6h D2h Cs
νCH [cm-1] 3074 (0, a1g)
3064 (34, e1u)
3064 (34, e1u)
3049 (0, e2g)
3049 (0, e2g)
3039 (0, b1u)
3097(0, ag)
3094 (17, b2u)
3086 (9, b1u)
3082 (0, b3g)
3072 (0, ag)
3069 (2, b1u)
3098 (0.1, a’)
3094 (15, a”)
3087 (8, a’)
3083 (0.01, a”)
3076 (0.1, a’)
3069 (1, a’)
νCH (aver) [cm-1] b 3057 3083 3085
a Values in parentheses are IR intensities in km mol-1 and vibrational symmetry. b Averaged value.
Table S4. Selected vibrational, and energetic parameters of Np+-H2O(12), Np+-H2O(23), Np+-H2O(12)-Ar, and
Np+-H2O(23)-Ar in the D0 state obtained at the B3LYP-D3/aug-cc-pVTZ level.
Np+-H2O(12) Np+-H2O(23) Np+-H2O(12)-Ar Np+-H2O(23)-Ar
Cs C2v C1 C1
ν1 [cm-1] a 3646 (31, a’) 3646 (31, a1) 3646 (31) 3646 (31)
ν3 [cm-1] a 3733 (91, a”) 3734 (90, b1) 3733 (90) 3734 (90)
νCH [cm-1] a 3095 (13, a’)
3090 (0.4, a’)
3081 (4, a’)
3079 (0.1, a’)
3074 (8, a’)
3068 (0.2, a’)
3065 (0.3, a’)
3063 (0, a’)
3096 (30, a1)
3089 (0.5, a1)
3087 (0.1, b2)
3079 (0.1, b2)
3066 (0.01, a1)
3064 (2, a1)
3064 (0.02, b2)
3062 (0.02, b2)
3095 (13)
3090 (0.4)
3081 (4)
3079 (0.1)
3074 (9)
3067 (0.1)
3065 (0.03)
3063 (0.2)
3097 (29)
3090 (0.5)
3088 (0.2)
3080 (0.1)
3067 (0.02)
3065 (1)
3065 (0.3)
3063 (0.02)
νCH (aver) [cm-1] b 3077 3076 3077 3077
D0 [cm-1] c 2458 (2907) 2340 (2783) 2995 (3509) 2892 (3395)
a Values in parentheses are IR intensities in km mol-1 and vibrational symmetry. b Averaged value. c Interaction energies (De) in parenthesis.
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Figure Captions
Figure S1. HOMO of Np and Np+ calculated at the B3LYP-D3/aug-cc-pVTZ level.
Figure S2. NBO charge distribution (in e) for Np, Np+, Np+-H2O(18), Np+-H2O(12), Np+-H2O(23), Np+-H2O(π), and
Bz+-H2O(12) calculated at the B3LYP-D3/aug-cc-pVTZ level.
Figure S3. Linear IR absorption spectra of Np, Np+, Bz, and Bz+ calculated at the B3LYP-D3/aug-cc-pVTZ level.
Figure S4. Structures of Np+-Ar and Bz+-Ar calculated at the B3LYP-D3/aug-cc-pVTZ level. Binding energies (D0) and
bond lengths (R) are given in cm-1 and Å, respectively.
Figure S5. Structures of neutral Np-H2O and Bz-H2O calculated at the B3LYP-D3/aug-cc-pVTZ level. Binding energies
(D0) and bond lengths (R) are given in cm-1 and Å, respectively.
Figure S6. Structures of Bz+-H2O(12) and Bz+-H2O(π) calculated at the B3LYP-D3/aug-cc-pVTZ level. Binding energies
(D0) and bond lengths are given in cm-1 and Å, respectively. Numbers in parentheses correspond to relative energies (E0)
and relative free energies (G).
Figure S7. Natural bond orbitals of Np+-H2O(18), Np+-H2O(12), Np+-H2O(23), and Bz+-H2O(12). The phases of the NBOs
are indicated by blue and yellow. All clusters show an in-phase overlap between the lone pair orbital of H2O and the
antibonding σ* orbital of the CH groups.
Figure S8. Structures of Np+-H2O(18)-Ar, Np+-H2O(12)-Ar, and Np+-H2O(23)-Ar calculated at the B3LYP-D3/aug-cc-
pVTZ level. Binding energies (D0), bond lengths, and bond angles are given in cm-1, Å, and degrees, respectively.
Numbers in parentheses correspond to relative energies (E0) and relative free energies (G).
Figure S9. Comparison of IRPD spectra of Np+-H2O-Ar recorded in the Ar and Ar+H2O loss channels with linear IR
absorption spectra of Np+-H2O(18)-Ar, Np+-H2O(12)-Ar, and Np+-H2O(23)-Ar computed at the B3LYP-D3/aug-cc-pVTZ
level.
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CartesianCoordinatesandAbsoluteEnergies
Ar
HF=-527.5600021(Hartree/particle)
H2O
O0.000000000.000000000.11696500H0.000000000.76345100-0.46786000H0.00000000-0.76345100-0.46786000Zero-pointcorrection=0.021244(Hartree/Particle)ThermalcorrectiontoEnergy=0.024079ThermalcorrectiontoEnthalpy=0.025023ThermalcorrectiontoGibbsFreeEnergy=0.003602Sumofelectronicandzero-pointEnergies=-76.444961SumofelectronicandthermalEnergies=-76.442126SumofelectronicandthermalEnthalpies=-76.441181SumofelectronicandthermalFreeEnergies=-76.462602
6
NpC0.000000002.423809000.70608000C0.000000001.240382001.39746300C0.000000000.000000000.71411700C0.000000000.00000000-0.71411700C0.000000001.24038200-1.39746300C0.000000002.42380900-0.70608000H0.00000000-1.239165002.48018400H0.000000003.364347001.24034800H0.000000001.239165002.48018400C0.00000000-1.240382001.39746300C0.00000000-1.24038200-1.39746300H0.000000001.23916500-2.48018400H0.000000003.36434700-1.24034800C0.00000000-2.42380900-0.70608000C0.00000000-2.423809000.70608000H0.00000000-1.23916500-2.48018400H0.00000000-3.36434700-1.24034800H0.00000000-3.364347001.24034800
Zero-pointcorrection=0.147321(Hartree/Particle)ThermalcorrectiontoEnergy=0.154114ThermalcorrectiontoEnthalpy=0.155058ThermalcorrectiontoGibbsFreeEnergy=0.117424Sumofelectronicandzero-pointEnergies=-385.892955SumofelectronicandthermalEnergies=-385.886162SumofelectronicandthermalEnthalpies=-385.885217SumofelectronicandthermalFreeEnergies=-385.922851
7
Np+
C0.000000002.441800000.69292400C0.000000001.230960001.39671200C0.000000000.000000000.71315400C0.000000000.00000000-0.71315400C0.000000001.23096000-1.39671200C0.000000002.44180000-0.69292400H0.00000000-1.237831002.47872900H0.000000003.376044001.23605900H0.000000001.237831002.47872900C0.00000000-1.230960001.39671200C0.00000000-1.23096000-1.39671200H0.000000001.23783100-2.47872900H0.000000003.37604400-1.23605900C0.00000000-2.44180000-0.69292400C0.00000000-2.441800000.69292400H0.00000000-1.23783100-2.47872900H0.00000000-3.37604400-1.23605900H0.00000000-3.376044001.23605900
Zero-pointcorrection=0.146926(Hartree/Particle)ThermalcorrectiontoEnergy=0.153953ThermalcorrectiontoEnthalpy=0.154897ThermalcorrectiontoGibbsFreeEnergy=0.116160Sumofelectronicandzero-pointEnergies=-385.604269SumofelectronicandthermalEnergies=-385.597242SumofelectronicandthermalEnthalpies=-385.596298SumofelectronicandthermalFreeEnergies=-385.635034
8
Np+-H2O(18)
C0.000000000.000000000.15285200C0.000000000.00000000-1.27379600C0.000000001.228939000.84111800C0.000000001.23131500-1.95631000C0.00000000-1.228939000.84111800C0.00000000-1.23131500-1.95631000C0.000000002.439220000.13473400C0.000000002.44073000-1.25130900C0.00000000-2.439220000.13473400C0.00000000-2.44073000-1.25130900H0.000000001.221087001.92386200H0.000000001.23970000-3.03843300H0.00000000-1.221087001.92386200H0.00000000-1.23970000-3.03843300H0.000000003.373544000.67789500H0.000000003.37508600-1.79434100H0.00000000-3.373544000.67789500H0.00000000-3.37508600-1.79434100O0.000000000.000000003.90477500H-0.763758000.000000004.49192900H0.763758000.000000004.49192900
Zero-pointcorrection=0.170542(Hartree/Particle)ThermalcorrectiontoEnergy=0.181398ThermalcorrectiontoEnthalpy=0.182342ThermalcorrectiontoGibbsFreeEnergy=0.133463Sumofelectronicandzero-pointEnergies=-462.061863SumofelectronicandthermalEnergies=-462.051007SumofelectronicandthermalEnthalpies=-462.050063SumofelectronicandthermalFreeEnergies=-462.098942
9
Np+-H2O(12)
C-2.40796600-1.846485000.00000000C-2.51091200-0.450311000.00000000C-1.359113000.355922000.00000000C-0.07582400-0.268416000.00000000C0.00000000-1.673597000.00000000C-1.16154300-2.453874000.00000000H-2.403057002.243327000.00000000H-3.30548300-2.448405000.00000000H-3.487339000.016085000.00000000C-1.432866001.763791000.00000000C1.077681000.538780000.00000000H0.97072600-2.151617000.00000000H-1.08253500-3.531610000.00000000C0.974982001.937424000.00000000C-0.270734002.544132000.00000000H2.063557000.093215000.00000000H1.885034002.519498000.00000000H-0.351779003.621802000.00000000O4.110223001.355225000.00000000H4.692331001.435367000.76301600H4.692331001.43536700-0.76301600Zero-pointcorrection=0.170217(Hartree/Particle)ThermalcorrectiontoEnergy=0.181230ThermalcorrectiontoEnthalpy=0.182174ThermalcorrectiontoGibbsFreeEnergy=0.131921Sumofelectronicandzero-pointEnergies=-462.060428SumofelectronicandthermalEnergies=-462.049415SumofelectronicandthermalEnthalpies=-462.048471SumofelectronicandthermalFreeEnergies=-462.098724
10
Np+-H2O(23)
C0.000000000.71337300-0.69142500C0.00000000-0.71337300-0.69142500C0.000000001.396001000.54187000C0.00000000-1.396001000.54187000C0.000000001.39604000-1.92107800C0.00000000-1.39604000-1.92107800C0.000000000.693292001.75283000C0.00000000-0.693292001.75283000C0.000000000.69299500-3.13186200C0.00000000-0.69299500-3.13186200H0.000000002.478292000.54776200H0.00000000-2.478292000.54776200H0.000000002.47814700-1.92816000H0.00000000-2.47814700-1.92816000H0.000000001.217255002.69756700H0.00000000-1.217255002.69756700H0.000000001.23656800-4.06581400H0.00000000-1.23656800-4.06581400O0.000000000.000000004.83870300H0.762911000.000000005.42634500H-0.762911000.000000005.42634500Zero-pointcorrection=0.170186(Hartree/Particle)ThermalcorrectiontoEnergy=0.181201ThermalcorrectiontoEnthalpy=0.182145ThermalcorrectiontoGibbsFreeEnergy=0.132647Sumofelectronicandzero-pointEnergies=-462.059894SumofelectronicandthermalEnergies=-462.048879SumofelectronicandthermalEnthalpies=-462.047935SumofelectronicandthermalFreeEnergies=-462.097433
11
Np+-H2O(π)
C-2.33068200-0.06321200-0.61387100C-1.17435500-0.63041600-1.16109900C-0.01570800-0.79301600-0.38221300C-0.03049000-0.370484000.97918000C-1.203603000.197220001.50573600C-2.345098000.347874000.71032200H1.18234600-1.67178800-1.94349900H-3.212463000.05189300-1.22789100H-1.16860300-0.94787900-2.19551300C1.16173200-1.35590500-0.90886700C1.13262700-0.528902001.75552200H-1.220860000.521396002.53795300H-3.238151000.785185001.13347800C2.28776400-1.101838001.21013300C2.30207700-1.51231800-0.11176800H1.13027400-0.203151002.78729200H3.16763100-1.219344001.82638300H3.19322800-1.95289600-0.53545500O1.917078001.79503500-0.43676300H1.478384002.61405000-0.68988300H2.856338001.99826700-0.49904000Zero-pointcorrection=0.169801(Hartree/Particle)ThermalcorrectiontoEnergy=0.181111ThermalcorrectiontoEnthalpy=0.182055ThermalcorrectiontoGibbsFreeEnergy=0.130087Sumofelectronicandzero-pointEnergies=-462.058102SumofelectronicandthermalEnergies=-462.046792SumofelectronicandthermalEnthalpies=-462.045847SumofelectronicandthermalFreeEnergies=-462.097816
12
Np+-H2O(18)-Ar
C1.14098100-2.23018000-0.61608900C1.63019200-1.09247300-1.26828000C0.827102000.05388700-1.41569300C-0.499195000.04138800-0.89147300C-0.97104800-1.11480700-0.24079000C-0.14796900-2.24089400-0.10701600H2.303706001.23461500-2.45228600H1.77449100-3.09939400-0.51126900H2.63837600-1.08970300-1.66134900C1.297788001.21657500-2.05376100C-1.302942001.18991700-1.02476100H-1.97781600-1.115767000.15762400H-0.52436300-3.119519000.39727000C-0.806962002.33412800-1.66366100C0.481661002.34759500-2.17367900H-2.307520001.17404300-0.62122300H-1.435830003.20813600-1.75639000H0.862726003.23102700-2.66586000O-3.963680000.035248000.55432700H-4.78725500-0.227073000.12892700H-4.218376000.301044001.44456500Ar1.462015000.898889001.96532200Zero-pointcorrection=0.170774(Hartree/Particle)ThermalcorrectiontoEnergy=0.184264ThermalcorrectiontoEnthalpy=0.185208ThermalcorrectiontoGibbsFreeEnergy=0.125481Sumofelectronicandzero-pointEnergies=-989.624370SumofelectronicandthermalEnergies=-989.610880SumofelectronicandthermalEnthalpies=-989.609936SumofelectronicandthermalFreeEnergies=-989.669663
13
Np+-H2O(12)-Ar
C-2.97280200-1.08541800-0.15709700C-2.36673700-0.620653001.01618400C-0.96684000-0.562782001.12797400C-0.16541800-0.987475000.02685400C-0.79885600-1.45195500-1.14014600C-2.19454500-1.49810100-1.22772800H-0.932685000.238083003.12998100H-4.05082800-1.12060900-0.22380900H-2.98106300-0.299176001.84696600C-0.33008700-0.087013002.29192400C1.23622100-0.918833000.13439500H-0.19497500-1.77364800-1.97835500H-2.66276900-1.85657200-2.13326300C1.84362300-0.438916001.30361000C1.06584500-0.026758002.37345400H1.86881900-1.23144000-0.68563400H2.92241300-0.399885001.34338200H1.532168000.344074003.27506400O4.27325300-1.14938700-0.63766300H4.83334400-1.92916500-0.56196700H4.80097600-0.51488100-1.13401900Ar-0.095259002.49683500-0.55863000Zero-pointcorrection=0.170514(Hartree/Particle)ThermalcorrectiontoEnergy=0.184132ThermalcorrectiontoEnthalpy=0.185076ThermalcorrectiontoGibbsFreeEnergy=0.124842Sumofelectronicandzero-pointEnergies=-989.622878SumofelectronicandthermalEnergies=-989.609259SumofelectronicandthermalEnthalpies=-989.608315SumofelectronicandthermalFreeEnergies=-989.668549
14
Np+-H2O(23)-Ar
C-3.04288700-1.060749000.55314700C-1.83693500-1.036968001.26390100C-0.60478100-0.974544000.58971300C-0.59653600-0.93768600-0.83612400C-1.82082900-0.96498600-1.52687200C-3.03489600-1.02494700-0.83227600H0.62188400-0.960383002.36267500H-3.97941700-1.107063001.09027800H-1.85010100-1.063451002.34559600C0.62264400-0.934764001.28071700C0.63886800-0.86272900-1.50983100H-1.82148600-0.93608900-2.60859000H-3.96515200-1.04313900-1.38185400C1.84413400-0.82136600-0.79892500C1.83607600-0.857226000.58703000H0.65080600-0.83309200-2.59163300H2.79062400-0.75987900-1.31599900H2.77650000-0.823089001.11752400O4.92191000-0.65580200-0.08421900H5.55757100-1.37892700-0.10354400H5.458935000.14281900-0.05058100Ar-0.362836002.513042000.02358100
Zero-pointcorrection=0.170460(Hartree/Particle)ThermalcorrectiontoEnergy=0.184109ThermalcorrectiontoEnthalpy=0.185053ThermalcorrectiontoGibbsFreeEnergy=0.125058Sumofelectronicandzero-pointEnergies=-989.622411SumofelectronicandthermalEnergies=-989.608762SumofelectronicandthermalEnthalpies=-989.607818SumofelectronicandthermalFreeEnergies=-989.667812
15
Np-H2O
C-2.23903400-0.16320000-0.60308700C-1.09966100-0.66832000-1.17347300C0.08276500-0.82992500-0.41108900C0.07024200-0.459763000.96873800C-1.124358000.057020001.52712200C-2.251341000.203394000.76076700H1.29442800-1.59953500-2.02203700H-3.13473000-0.04148100-1.19691700H-1.08757200-0.94603300-2.21962700C1.28361200-1.32603500-0.97487000C1.25840200-0.602633001.72630100H-1.131968000.340964002.57167600H-3.156416000.602457001.19822800C2.40590600-1.081956001.14941800C2.41857100-1.44718400-0.21572900H1.24935500-0.315922002.76994300H3.30851000-1.179899001.73704400H3.33089000-1.82128300-0.65996800O1.625960002.22526400-0.44605100H2.058293001.39235200-0.22926000H0.687867002.02487700-0.37326400Zero-pointcorrection=0.170160(Hartree/Particle)ThermalcorrectiontoEnergy=0.181314ThermalcorrectiontoEnthalpy=0.182258ThermalcorrectiontoGibbsFreeEnergy=0.131364Sumofelectronicandzero-pointEnergies=-462.342848SumofelectronicandthermalEnergies=-462.331693SumofelectronicandthermalEnthalpies=-462.330749SumofelectronicandthermalFreeEnergies=-462.381643
16
Np+-Ar
C0.85924900-2.379489000.69295600C0.79758500-1.170349001.39629500C0.732435000.058356000.71318900C0.732435000.05835600-0.71318900C0.79758500-1.17034900-1.39629500C0.85924900-2.37948900-0.69295600H0.651261001.293299002.47838700H0.90671100-3.312222001.23656400H0.79606400-1.177644002.47836300C0.653262001.286218001.39631100C0.653262001.28621800-1.39631100H0.79606400-1.17764400-2.47836300H0.90671100-3.31222200-1.23656400C0.572400002.49428600-0.69297200C0.572400002.494286000.69297200H0.651261001.29329900-2.47838700H0.509395003.42610300-1.23658900H0.509395003.426103001.23658900Ar-2.72811300-0.218185000.00000000Zero-pointcorrection=0.147202(Hartree/Particle)ThermalcorrectiontoEnergy=0.156845ThermalcorrectiontoEnthalpy=0.157789ThermalcorrectiontoGibbsFreeEnergy=0.107375Sumofelectronicandzero-pointEnergies=-913.166828SumofelectronicandthermalEnergies=-913.157185SumofelectronicandthermalEnthalpies=-913.156241SumofelectronicandthermalFreeEnergies=-913.206655
17
Bz+
C0.000000000.000000001.37831500C0.000000001.244689000.68239400C0.000000001.24468900-0.68239400C0.000000000.00000000-1.37831500C0.00000000-1.24468900-0.68239400C0.00000000-1.244689000.68239400H0.000000000.000000002.46089000H0.000000002.167320001.24492700H0.000000002.16732000-1.24492700H0.000000000.00000000-2.46089000H0.00000000-2.16732000-1.24492700H0.00000000-2.167320001.24492700Zero-pointcorrection=0.097446(Hartree/Particle)ThermalcorrectiontoEnergy=0.102679ThermalcorrectiontoEnthalpy=0.103624ThermalcorrectiontoGibbsFreeEnergy=0.069959Sumofelectronicandzero-pointEnergies=-231.907949SumofelectronicandthermalEnergies=-231.902716SumofelectronicandthermalEnthalpies=-231.901771SumofelectronicandthermalFreeEnergies=-231.935436Bz+-Ar
C-0.956115001.963583000.00000000C-0.956647001.268847001.24375700C-0.95664700-0.095907001.24451000C-0.95913400-0.792170000.00000000C-0.95664700-0.09590700-1.24451000C-0.956647001.26884700-1.24375700H-0.954410003.046144000.00000000H-0.956229001.831446002.16628900H-0.95455100-0.658880002.16668800H-0.96632200-1.874093000.00000000H-0.95455100-0.65888000-2.16668800H-0.956229001.83144600-2.16628900Ar2.23296200-1.367830000.00000000Zero-pointcorrection=0.098102(Hartree/Particle)ThermalcorrectiontoEnergy=0.105766ThermalcorrectiontoEnthalpy=0.106710ThermalcorrectiontoGibbsFreeEnergy=0.061731Sumofelectronicandzero-pointEnergies=-759.470343SumofelectronicandthermalEnergies=-759.462679SumofelectronicandthermalEnthalpies=-759.461735SumofelectronicandthermalFreeEnergies=-759.506714
18
Bz+-H2O(12)
C-1.39771900-0.881772000.00000000C0.00000000-0.782013000.00000000C0.658569000.504025000.00000000C-0.083817001.659943000.00000000C-1.478138001.557952000.00000000C-2.137099000.273485000.00000000H-1.87505200-1.850644000.00000000H0.63085100-1.661373000.00000000H1.739734000.509016000.00000000H0.391281002.629907000.00000000H-2.087626002.452275000.00000000H-3.218021000.244453000.00000000O3.00025900-1.577274000.00000000H3.52299400-1.847581000.76283100H3.52299400-1.84758100-0.76283100Zero-pointcorrection=0.120585(Hartree/Particle)ThermalcorrectiontoEnergy=0.129784ThermalcorrectiontoEnthalpy=0.130729ThermalcorrectiontoGibbsFreeEnergy=0.085327Sumofelectronicandzero-pointEnergies=-308.367530SumofelectronicandthermalEnergies=-308.358330SumofelectronicandthermalEnthalpies=-308.357386SumofelectronicandthermalFreeEnergies=-308.402788
19
Bz+-H2O(π)
C-0.503490001.021428001.23798200C-0.50349000-0.343829001.24129500C-0.49478800-1.045644000.00000000C-0.50349000-0.34382900-1.24129500C-0.503490001.02142800-1.23798200C-0.494963001.713993000.00000000H-0.510915001.582417002.16132400H-0.51203800-0.903141002.16561800H-0.55591300-2.123967000.00000000H-0.51203800-0.90314100-2.16561800H-0.510915001.58241700-2.16132400H-0.483233002.796081000.00000000O2.03363800-1.328793000.00000000H2.41909900-1.770797000.76701700H2.41909900-1.77079700-0.76701700Zero-pointcorrection=0.122197(Hartree/Particle)ThermalcorrectiontoEnergy=0.130826ThermalcorrectiontoEnthalpy=0.131771ThermalcorrectiontoGibbsFreeEnergy=0.087618Sumofelectronicandzero-pointEnergies=-308.366712SumofelectronicandthermalEnergies=-308.358083SumofelectronicandthermalEnthalpies=-308.357139SumofelectronicandthermalFreeEnergies=-308.401292
20
Bz-H2O(π)
C-0.613979000.71779600-1.19182200C-0.614483001.390246000.02699100C-0.611226000.671633001.21916300C-0.60906800-0.719263001.19266700C-0.60999700-1.39165700-0.02612300C-0.61169200-0.67310600-1.21827400H-0.612895001.27624200-2.11801200H-0.619373002.471917000.04778500H-0.607729001.194381002.16594600H-0.60420700-1.277687002.11886000H-0.61163200-2.47334900-0.04690900H-0.60865500-1.19582300-2.16507900O2.688217000.00530900-0.00179600H2.076308000.748607000.00058100H2.10511700-0.76066000-0.00442800
Zero-pointcorrection=0.123036(Hartree/Particle)ThermalcorrectiontoEnergy=0.130991ThermalcorrectiontoEnthalpy=0.131935ThermalcorrectiontoGibbsFreeEnergy=0.089466Sumofelectronicandzero-pointEnergies=-308.689616SumofelectronicandthermalEnergies=-308.681661SumofelectronicandthermalEnthalpies=-308.680717SumofelectronicandthermalFreeEnergies=-308.723187
21
Bz
C0.000000001.391317000.00000000C1.204916000.695658000.00000000C1.20491600-0.695658000.00000000C0.00000000-1.391317000.00000000C-1.20491600-0.695658000.00000000C-1.204916000.695658000.00000000H0.000000002.473143000.00000000H2.141804001.236571000.00000000H2.14180400-1.236571000.00000000H0.00000000-2.473143000.00000000H-2.14180400-1.236571000.00000000H-2.141804001.236571000.00000000Zero-pointcorrection=0.100359(Hartree/Particle)ThermalcorrectiontoEnergy=0.104742ThermalcorrectiontoEnthalpy=0.105687ThermalcorrectiontoGibbsFreeEnergy=0.075253Sumofelectronicandzero-pointEnergies=-232.240297SumofelectronicandthermalEnergies=-232.235913SumofelectronicandthermalEnthalpies=-232.234969SumofelectronicandthermalFreeEnergies=-232.265403