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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3e-pcy3/3e-pcy3-04-ts-c1-c2/3e-pcy3-04-ts-c1-c2-orcasp 3e-pcy3-04-ts-c1-c2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1883.63005053; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-99-lig/3aa-adbrettphos-99-lig-orcasp 3aa-adbrettphos-99-lig-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2161.02262938; Eh
26-Jan-2025
/3o-davephos/3o-davephos-19-t3/3o-davephos-19-t3-orcasp 3o-davephos-19-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2068.30192721; Eh
5-May-2025
/3e-pcy3/3e-pcy3-6cne02-ts-ecrxt-ec1/3e-pcy3-6cne02-ts-ecrxt-ec1-opt 3e_pcy3_6cne02_ts_ecrxt_ec1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2211.97879850; Eh
26-Jan-2025
/3o-davephos/3o-davephos-12-ts-rxt-t1/3o-davephos-12-ts-rxt-t1-opt 3o-davephos-12-ts-rxt-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2246.43722330; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome09-c3/3t-tbujohnphos-6ome09-c3-opt 3t_tbujohnphos_6ome09_c3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1896.77285221; Eh
5-May-2025
/3e-pcy3/3e-pcy3-6cn05-c2/3e-pcy3-6cn05-c2-opt 3e_pcy3_6cn05_c2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1977.84416582; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne17-et2-h2o/3t-tbujohnphos-6cne17-et2-h2o-orcasp 3t_tbujohnphos_6cne17_et2_h2o
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2358.17702333; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-46-ub-ref/3t-tbujohnphos-46-ub-ref-orcasp 3t-tbujohnphos-46-ub-ref-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2791.45847175; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-18-t3-boh3/3m-cyjohnphos-18-t3-boh3-orcasp 3m-cyjohnphos-18-t3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2186.70412515; Eh
Results 5721-5730 of 5927 (Search time: 0.004 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Method
2837
RPBEPBE
99
DFT
40
DLPNO-CCSD(T1)
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
.
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