|
Record
1 of 23 |
|
Author(s): Sancho-Garcia, JC; Cornil, J |
|
Title: Anchoring the torsional
potential of biphenyl at the ab initio level: The role of basis set versus
correlation effects |
|
Source: JOURNAL OF CHEMICAL THEORY AND
COMPUTATION, 1 (4): 581-589 JUL-AUG 2005 |
|
Record
2 of 23 |
|
Author(s): Laschuk, EF; Livotto, PR |
|
Title: Convergence of triples energy in
CCSD(T) and CC3 calculations with correlation-consistent basis sets |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 121
(24): 12146-12150 DEC 22 2004 |
|
Record
3 of 23 |
|
Author(s): Kovacevic, B; Baric, D; Maksic,
ZB; Muller, T |
|
Title: The origin of aromaticity:
Important role of the sigma framework in benzene |
|
Source: CHEMPHYSCHEM, 5 (9): 1352-1364
SEP 20 2004 |
|
Record
4 of 23 |
|
Author(s): Temelso, B; Valeev, EF;
Sherrill, CD |
|
Title: A comparison of one-particle
basis set completeness, higher-order electron correlation, relativistic
effects, and adiabatic corrections for spectroscopic constants of BH, CH+,
and NW |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
108 (15): 3068-3075 APR 15 2004 |
|
Record
5 of 23 |
|
Author(s): Ljubic, I; Sabljic, A |
|
Title: Systematic CASPT2 analysis of
the geometry and force field of ozone with extrapolation to the infinite
basis set |
|
Source: CHEMICAL PHYSICS LETTERS, 385
(3-4): 214-219 FEB 9 2004 |
|
Record
6 of 23 |
|
Author(s): Csaszar, AG; Szalay, V; Senent,
ML |
|
Title: Ab initio torsional potential
and transition frequencies of acetaldehyde |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 120
(3): 1203-1207 JAN 15 2004 |
|
Record
7 of 23 |
|
Author(s): Hwang, R; Huh, SB; Lee, JS |
|
Title: Basis set limit binding energies
of hydrogen bonded clusters |
|
Source: MOLECULAR PHYSICS, 101 (10):
1429-1441 MAY 20 2003 |
|
Record
8 of 23 |
|
Author(s): Valeev, EF; Allen, WD;
Hernandez, R; Sherrill, CD; Schaefer, HF |
|
Title: On the accuracy limits of
orbital expansion methods: Explicit effects of k-functions on atomic and
molecular energies |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 118
(19): 8594-8610 MAY 15 2003 |
|
Record
9 of 23 |
|
Author(s): Chau, FT; Dyke, JM; Lee, EPF;
Mok, DKW |
|
Title: Potential energy functions of
the (X)over-tilde(2)B(1), (A)over-tilde(2)B(2), (B)over-tilde(2)A(1), and
(C)over-tilde(2)A(2) states of Cl2O+ and the (X)over-tilde(1)A(1) state of
Cl2O: Franck-Condon simulations of photoelectron bands of Cl2O which include
anharmonicity |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 118
(9): 4025-4036 MAR 1 2003 |
|
Record
10 of 23 |
|
Author(s): Huh, SB; Lee, JS |
|
Title: Basis set and correlation
dependent extrapolation of correlation energy |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 118
(7): 3035-3042 FEB 15 2003 |
|
Record
11 of 23 |
|
Author(s): Klopper, W; Noga, J |
|
Title: Accurate quantum-chemical
prediction of enthalpies of formation of small molecules in the gas phase |
|
Source: CHEMPHYSCHEM, 4 (1): 32-48 JAN
13 2003 |
|
Record
12 of 23 |
|
Author(s): Weck, G; Milet, A; Moszynski, R;
Kochanski, E |
|
Title: Role of cancellation of errors
in ab initio calculations: Structure and energetics of the OH- (H2O) system
and electric dipole properties of the subsystems |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
106 (50): 12084-12094 DEC 19 2002 |
|
Record
13 of 23 |
|
Author(s): Sancho-Garcia, JC;
Perez-Jimenez, AJ |
|
Title: A theoretical study of the
molecular structure and torsional potential of styrene |
|
Source: JOURNAL OF PHYSICS B-ATOMIC
MOLECULAR AND OPTICAL PHYSICS, 35 (6): 1509-1523 MAR 28 2002 |
|
Record
14 of 23 |
|
Author(s): Baric, D; Maksic, ZB |
|
Title: Additivity of the correlation
energy in some 3D organic molecules |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
106 (8): 1612-1618 FEB 28 2002 |
|
Record
15 of 23 |
|
Author(s): Klopper, W; Samson, CCM;
Tarczay, G; Csaszar, AG |
|
Title: Equilibrium inversion barrier of
NH3 from extrapolated coupled-cluster pair energies |
|
Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 22 (13): 1306-1314 OCT 2001 |
|
Record
16 of 23 |
|
Author(s): Smith, DM; Baric, D; Maksic, ZB |
|
Title: On the correlation energy
features in planar heteroatomic molecular systems |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 115
(8): 3474-3483 AUG 22 2001 |
|
Record
17 of 23 |
|
Author(s): Tarczay, G; Csaszar, AG;
Polyansky, OL; Tennyson, J |
|
Title: Ab initio rovibrational
spectroscopy of hydrogen sulfide |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 115
(3): 1229-1242 JUL 15 2001 |
|
Record
18 of 23 |
|
Author(s): Wang, DC; Chau, FT; Mok, DKW;
Lee, EPF; Beeching, L; Ogden, JS; Dyke, JM |
|
Title: The (X)over-tilde B-2(1),
B-2(2), (2)A(1), and (2)A(2) states of oxygen difluoride cation (F2O+):
High-level ab initio calculations and simulation of the ultraviolet
photoelectron spectrum of F2O |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 114
(24): 10682-10694 JUN 22 2001 |
|
Record
19 of 23 |
|
Author(s): Csaszar, AG; Leininger, ML |
|
Title: Scaled higher-order correlation
energies: In pursuit of the complete basis set full configuration interaction
limit |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 114
(13): 5491-5496 APR 1 2001 |
|
Record
20 of 23 |
|
Author(s): Klopper, W |
|
Title: Highly accurate coupled-cluster
singlet and triplet pair energies from explicitly correlated calculations in
comparison with extrapolation techniques |
|
Source: MOLECULAR PHYSICS, 99 (6):
481-507 MAR 2001 |
|
Record
21 of 23 |
|
Author(s): Wilson, S; Moncrieff, D |
|
Title: On 'infinite basis set limits'
in molecular electronic structure calculations |
|
Source: COMPUTERS & CHEMISTRY, 25
(1): 109-115 JAN 2001 |
|
Record
22 of 23 |
|
Author(s): Varandas, AJC |
|
Title: Basis-set extrapolation of the
correlation energy |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 113
(20): 8880-8887 NOV 22 2000 |
|
Record
23 of 23 |
|
Author(s): Yu, HG; Nyman, G |
|
Title: Direct ab initio quantum
scattering for the H-2+OH -> H+H2O reaction using Moller-Plesset fourth
order perturbation theory |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 112
(9): 3935-3937 MAR 1 2000 |