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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3q-ruphos/3q-ruphos-02-ts-rxt-c1/3q-ruphos-02-ts-rxt-c1-orcasp 3q-ruphos-02-ts-rxt-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2495.57079637; Eh
26-Jan-2025
/3p-sphos/3p-sphos-14-ts-t1-t2/3p-sphos-14-ts-t1-t2-orcasp 3p-sphos-14-ts-t1-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2338.85415722; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-09-c3/3l-phdavephos-09-c3-orcasp 3l-phdavephos-09-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2061.19920044; Eh
26-Jan-2025
/9f-pcpr3/9f-pcpr3-42-p1/9f-pcpr3-42-p1-orcasp 9f-pcpr3-42-p1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1970.86191713; Eh
26-Jan-2025
/3c-pipr3/3c-pipr3-19-t3/3c-pipr3-19-t3-orcasp 3c-pipr3-19-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1358.92060126; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne06-ec2-h2o/3t-tbujohnphos-6cne06-ec2-h2o-opt 3t_tbujohnphos_6cne06_ec2_h2o
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2360.78562092; Eh
26-Jan-2025
/3h-ptbu3/3h-ptbu3-12-ts-rxt-t1/3h-ptbu3-12-ts-rxt-t1-opt 3h-ptbu3-12-ts-rxt-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1653.84869308; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-53-ts-ref/3t-tbujohnphos-53-ts-ref-opt 3t-tbujohnphos-53-ts-ref-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1704.37898170; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee13-ts-etrxt-et1/3t-tbujohnphos-6omee13-ts-etrxt-et1-orcasp 3t_tbujohnphos_6omee13_ts_etrxt_et1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2304.11611411; Eh
5-May-2025
/3h-ptbu3/3h-ptbu3-6cne19-et3-bpinoh/3h-ptbu3-6cne19-et3-bpinoh-orcasp 3h_ptbu3_6cne19_et3_bpinoh
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2054.21764095; Eh
Results 5701-5710 of 5927 (Search time: 0.007 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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