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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-6cn20-ts-t3-t4/3t-tbujohnphos-6cn20-ts-t3-t4-orcasp 3t_tbujohnphos_6cn20_ts_t3_t4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1872.35029537; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn18-t3-boh3/3t-tbujohnphos-6cn18-t3-boh3-orcasp 3t_tbujohnphos_6cn18_t3_boh3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2124.31349036; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn19-t3/3t-tbujohnphos-6cn19-t3-orcasp 3t_tbujohnphos_6cn19_t3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1872.39209111; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn14-ts-t1-t2/3t-tbujohnphos-6cn14-ts-t1-t2-opt 3t_tbujohnphos_6cn14_ts_t1_t2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2050.23620126; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn16-t2-h2o/3t-tbujohnphos-6cn16-t2-h2o-opt 3t_tbujohnphos_6cn16_t2_h2o
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2126.57200255; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn15-t2/3t-tbujohnphos-6cn15-t2-opt 3t_tbujohnphos_6cn15_t2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2050.26728830; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn13-t1/3t-tbujohnphos-6cn13-t1-opt 3t_tbujohnphos_6cn13_t1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2050.25282870; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn14-ts-t1-t2/3t-tbujohnphos-6cn14-ts-t1-t2-orcasp 3t_tbujohnphos_6cn14_ts_t1_t2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2048.02176026; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn12-ts-rxt-t1/3t-tbujohnphos-6cn12-ts-rxt-t1-orcasp 3t_tbujohnphos_6cn12_ts_rxt_t1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2048.02881128; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn16-t2-h2o/3t-tbujohnphos-6cn16-t2-h2o-orcasp 3t_tbujohnphos_6cn16_t2_h2o
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2124.30932639; Eh
Results 5341-5350 of 5823 (Search time: 0.004 seconds).
Discover
Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
1
Andrew, Wang
Method
2835
RPBEPBE
40
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF