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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee15-ts-et1-et2/3t-tbujohnphos-6omee15-ts-et1-et2-orcasp 3t_tbujohnphos_6omee15_ts_et1_et2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2304.11261237; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-36-ts-rxt-yb/3aa-adbrettphos-36-ts-rxt-yb-orcasp 3aa-adbrettphos-36-ts-rxt-yb-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3076.36884911; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-02-ts-rxt-c1/9c-etjohnphos-02-ts-rxt-c1-orcasp 9c-etjohnphos-02-ts-rxt-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1799.33060738; Eh
26-Jan-2025
/3c-pipr3/3c-pipr3-06-c2-h2o/3c-pipr3-06-c2-h2o-orcasp 3c-pipr3-06-c2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1610.88554347; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-99-lig/3v-tbudavephos-99-lig-orcasp 3v-tbudavephos-99-lig-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1250.45018615; Eh
26-Jan-2025
/3h-ptbu3/3h-ptbu3-89-hc1/3h-ptbu3-89-hc1-orcasp 3h-ptbu3-89-hc1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1960.50090594; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-17-ts-t2-t3/3l-phdavephos-17-ts-t2-t3-opt 3l-phdavephos-17-ts-t2-t3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2315.55477120; Eh
26-Jan-2025
/3h-ptbu3/3h-ptbu3-50-cl-ref/3h-ptbu3-50-cl-ref-opt 3h-ptbu3-50-cl-ref-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1906.61462724; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-22-c5/3l-phdavephos-22-c5-opt 3l-phdavephos-22-c5-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2315.59023013; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-07-ts-c2-c3/9c-etjohnphos-07-ts-c2-c3-orcasp 9c-etjohnphos-07-ts-c2-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1875.65392306; Eh
Results 4071-4080 of 5927 (Search time: 0.002 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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